⚠ 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 | |
|---|---|---|---|---|
| Thiocyanic Acid SCHEMBL2761002 | 1.00 | — | — | |
| Acetonitrile SCHEMBL29208975 | 0.89 | — | — | |
| SCHEMBL29024457 | 0.89 | — | — | |
| SCHEMBL27646238 | 0.89 | — | — | |
| Water SCHEMBL23500113 | 0.89 | — | — | |
| Cyanamide SCHEMBL16634236 | 0.88 | — | — | |
| SCHEMBL28481044 | 0.88 | — | — | |
| Cyanamide SCHEMBL28350910 | 0.88 | — | — | |
| SCHEMBL28608551 | 0.88 | — | — | |
| SCHEMBL27778117 | 0.88 | — | — |
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-102884028-B | Purification of isoprene from renewable resources | DANISCO US INC. (US) | 2015-08-19 | — | — | CN | disclosed |
| CN-102884028-A | Purification of isoprene from renewable resources | DANISCO US INC | 2013-01-16 | — | — | CN | disclosed |