⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL2641676 | 0.83 | ALDH1A1 (0.30) | — | |
| SCHEMBL48705 | 0.81 | — | — | |
| Cyclohexane SCHEMBL5450052 | 0.81 | — | — | |
| Cyclohexane SCHEMBL5504152 | 0.80 | ALDH1A1 (0.34) | — | |
| Cyclohexane SCHEMBL5495897 | 0.80 | ALDH1A1 (0.32) | — | |
| SCHEMBL1758459 | 0.80 | ALDH1A1 (0.32) | — | |
| SCHEMBL11372109 | 0.78 | ALDH1A1 (0.35) | — | |
| SCHEMBL10613754 | 0.78 | — | — | |
| Alcohol SCHEMBL8653858 | 0.78 | ALDH1A1 (0.31) | — | |
| SCHEMBL7650373 | 0.78 | — | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 11 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-114031744-B | Bis (isocyanatomethyl) cyclohexane compositions, modified compositions thereof, and methods of making | 万华化学集团股份有限公司 | 2023-12-19 | — | — | CN | claimed |
| CN-114031744-A | Diisocyanate carbomethoxycyclohexane composition, modified composition thereof and preparation method | 万华化学集团股份有限公司 | 2022-02-11 | — | — | CN | claimed |
| CN-120136740-A | Isocyanate composition, modified isocyanate, polyurethane resin and optical material | 万华化学集团股份有限公司 | 2025-06-13 | — | — | CN | disclosed |
| CN-115894296-B | Isocyanate composition, modified isocyanate, polyurethane resin and optical material | 万华化学集团股份有限公司 | 2025-04-25 | — | — | CN | disclosed |
| CN-114031744-B | Bis (isocyanatomethyl) cyclohexane compositions, modified compositions thereof, and methods of making | 万华化学集团股份有限公司 | 2023-12-19 | — | — | CN | disclosed |
| CN-114031744-B | Bis (isocyanatomethyl) cyclohexane compositions, modified compositions thereof, and methods of making | 万华化学集团股份有限公司 | 2023-12-19 | — | — | CN | disclosed |
| CN-115894296-A | Isocyanate composition, modified isocyanate, polyurethane resin and optical material | 万华化学集团股份有限公司 | 2023-04-04 | — | — | CN | disclosed |
| CN-114031744-A | Diisocyanate carbomethoxycyclohexane composition, modified composition thereof and preparation method | 万华化学集团股份有限公司 | 2022-02-11 | — | — | CN | disclosed |
| US-8183407-B2 | Process for production of isocyanate, isocyanate produced by the process, and use of the isocyanate | MITSUI CHEMICALS, INC. (JP) | 2012-05-22 | — | — | US | disclosed |
| US-20090124785-A1 | Process for production of isocyanate, isocyanate produced by the process, and use of the isocyanate | MITSUI CHEMICALS, INC. (JP) | 2009-05-14 | — | — | US | disclosed |
| EP-1908749-A1 | PROCESS FOR PRODUCTION OF ISOCYANATE, ISOCYANATE PRODUCED BY THE PROCESS, AND USE OF THE ISOCYANATE | Mitsui Chemicals, Inc. (JP) | 2008-04-09 | — | — | EP | disclosed |