⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28323619 | 0.83 | — | — | |
| SCHEMBL11045449 | 0.80 | ACHE (0.30) | — | |
| SCHEMBL17899071 | 0.77 | ACHE (0.31) | — | |
| SCHEMBL17899073 | 0.77 | — | — | |
| SCHEMBL1921709 | 0.73 | TRPA1 (0.32) | — | |
| SCHEMBL3209889 | 0.72 | TRPA1 (0.30) | — | |
| SCHEMBL8675498 | 0.72 | TRPA1 (0.30) | — | |
| SCHEMBL9838193 | 0.72 | — | — | |
| SCHEMBL8821825 | 0.71 | — | — | |
| SCHEMBL6244017 | 0.71 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-104098434-A | 1-isopropyl-4-methylcyclohexane product and preparation method thereof | INST CHEM IND FOREST PROD CAF | 2014-10-15 | — | — | CN | disclosed |
| US-5011970-A | Nitriles useful in perfume | PFW(NEDERLAND)B.V. (NL) | 1991-04-30 | — | — | US | disclosed |
| US-4456561-A | CYCLOHEXYL-, CYCLOHEXENYL-, AND CYCLOHEXENYL- IDENE NITRILES | POLAK'S FRUTAL WORKS, B.V. (NL) | 1984-06-26 | — | — | US | disclosed |
| US-4336204-A | Menthene nitriles and use as perfume chemicals | POLAK'S FRUTAL WORKS, B.V. (NL) | 1982-06-22 | — | — | US | disclosed |
| US-4235805-A | MENTHANE CARBON SKELETON | POLAK'S FRUTAL WORKS B.V. (NL) | 1980-11-25 | — | — | US | disclosed |