Molecule card · MolClass #3528
97919-22-7
97919-22-7: 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
- 3528
- InChIKey
- CTSNHMQGVWXIEG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)S(=O)(=O)Nc3cnc2c(cccc2Cl)n3
- Standard InChI
- InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)
- Stored Murcko scaffold
- n1cc(nc2ccccc12)NSc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.188
- 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 · 97919-22-7
Ames Categorization
Dataset #6 · 97919-22-7