Molecule card · MolClass #7252
97534-21-9
97534-21-9: 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
- 7252
- InChIKey
- JARCFMKMOFFIGZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)C2C(=O)NC(NC2(=O))=S
- Standard InChI
- InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2[CH]N[CH]N[CH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.175
- 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 · 97534-21-9
Ames Categorization
Dataset #6 · 97534-21-9