Molecule card · MolClass #2966
97606-15-0
97606-15-0: 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
- 2966
- InChIKey
- HMWOUGUOKHTEED-UHFFFAOYSA-N
- Canonical SMILES
- c2c3c1cscc1C4NC4(c3(cs2))
- Standard InChI
- InChI=1S/C10H7NS2/c1-5-6-2-13-4-8(6)10-9(11-10)7(5)3-12-1/h1-4,9-11H
- Stored Murcko scaffold
- s1cc2-c3cscc3C4NC4c2c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.836
- 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 · 97606-15-0
Ames Categorization
Dataset #6 · 97606-15-0