⚠ 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 | |
|---|---|---|---|---|
| Methylisothiocyanate SCHEMBL27880816 | 0.95 | — | — | |
| Methylisothiocyanate SCHEMBL3152 | 0.95 | — | — | |
| Methylisothiocyanate SCHEMBL28258797 | 0.90 | — | — | |
| Methylisothiocyanate SCHEMBL8675064 | 0.82 | — | — | |
| Benzene SCHEMBL28224994 | 0.82 | ALDH1A1 (0.75) | — | |
| Methylisothiocyanate SCHEMBL6465727 | 0.79 | — | — | |
| Methylisothiocyanate SCHEMBL28734341 | 0.73 | — | — | |
| Methylisothiocyanate SCHEMBL21527816 | 0.70 | — | — | |
| SCHEMBL8609787 | 0.64 | — | — | |
| SCHEMBL1029 | 0.63 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-117105895-A | Tubesan sesterterpene colquhouund D derivative and preparation method and application thereof | 中国科学院昆明植物研究所 | 2023-11-24 | — | — | CN | claimed |