⚠ 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 SCHEMBL28073370 | 0.94 | — | — | |
| Thiocyanic Acid SCHEMBL27817549 | 0.93 | — | — | |
| Thiocyanic Acid SCHEMBL18153982 | 0.93 | CA1 (1.00) | — | |
| Thiocyanic Acid SCHEMBL2359454 | 0.93 | CA1 (1.00) | — | |
| Thiocyanic Acid SCHEMBL8543600 | 0.93 | — | — | |
| Thiocyanic Acid SCHEMBL6298414 | 0.93 | — | — | |
| Thiocyanic Acid SCHEMBL8900 | 0.93 | — | — | |
| Thiocyanic Acid SCHEMBL22439 | 0.93 | — | — | |
| Thiocyanic Acid SCHEMBL435605 | 0.93 | — | — | |
| Thiocyanic Acid SCHEMBL10574263 | 0.93 | — | — |
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-105801458-A | Ether-based double-sulfur amine ester derivative or ether-based bis-thiourea derivative and preparation method and application thereof | 中南大学 | 2016-07-27 | — | — | CN | claimed |
| CN-105693578-A | Dicapryloyl diisothiocyanate derivative and preparing method and application thereof | 中南大学 | 2016-06-22 | — | — | CN | claimed |
| CN-105693578-B | Double isocyanate derivatives of a kind of pair of acyl group and its preparation method and application | 中南大学 | 2017-08-04 | — | — | CN | disclosed |
| CN-105801458-A | Ether-based double-sulfur amine ester derivative or ether-based bis-thiourea derivative and preparation method and application thereof | 中南大学 | 2016-07-27 | — | — | CN | disclosed |
| CN-105693578-A | Dicapryloyl diisothiocyanate derivative and preparing method and application thereof | 中南大学 | 2016-06-22 | — | — | CN | disclosed |