⚠ 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 | |
|---|---|---|---|---|
| Isobutane SCHEMBL11409032 | 1.00 | — | — | |
| Isobutane SCHEMBL3986587 | 1.00 | — | — | |
| Benzene SCHEMBL28758326 | 0.88 | — | — | |
| SCHEMBL583176 | 0.86 | ALDH1A1 (0.42) | — | |
| SCHEMBL4638041 | 0.86 | ALDH1A1 (0.46) | — | |
| SCHEMBL27839719 | 0.84 | — | — | |
| SCHEMBL28809843 | 0.82 | — | — | |
| SCHEMBL9687998 | 0.82 | — | — | |
| Isopropyl Alcohol SCHEMBL29031793 | 0.82 | ALDH1A1 (0.50) | — | |
| SCHEMBL27540653 | 0.82 | — | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-113004592-A | Abnormal expansion rubber connecting material and preparation method thereof | 上海鹿垣管材制品有限公司 | 2021-06-22 | — | — | CN | disclosed |
| US-20010049454-A1 | Prepolymer composition for producing insulating foams with increased foam yield | RATHOR AG. | 2001-12-06 | — | — | US | disclosed |