Molecule card · MolClass #4290
55965-84-9
55965-84-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4290
- InChIKey
- DHNRXBZYEKSXIM-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)C=C(Cl)S1
- Standard InChI
- InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
- Stored Murcko scaffold
- n1sccc1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 26530-20-1#2590
- 52547-00-9#6318
- 24823053#26335
- 3712520#26585
- 57264362#29139
- 851577#29740
- 24808540#33182
- 4246755#39947
- 844718#40840
- 4250366#46158
- 4247660#46444
- 4243724#47783
- CC(=O)CSc1snc(SCC(C)=O)c1C#N#154367
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 149.6 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.724
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 55965-84-9
Ames Categorization
Dataset #6 · 55965-84-9