⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL99231 | 0.96 | — | — | |
| SCHEMBL28195973 | 0.96 | ALDH1A1 (0.47) | — | |
| Ammonia Solution, Strong SCHEMBL7776241 | 0.92 | — | — | |
| SCHEMBL7702355 | 0.92 | — | — | |
| Methane SCHEMBL28016384 | 0.92 | — | — | |
| SCHEMBL7702370 | 0.92 | — | — | |
| Potassium Ion SCHEMBL7702367 | 0.92 | — | — | |
| SCHEMBL5224515 | 0.92 | — | — | |
| SCHEMBL7702357 | 0.92 | — | — | |
| Lithium Ion SCHEMBL5224511 | 0.92 | — | — |
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-117362180-A | Method for extracting 2, 3-dimethyl-2, 3-dinitrobutane from deactivated titanium silicalite molecular sieve catalyst | 定州旭阳科技有限公司 | 2024-01-09 | — | — | CN | disclosed |