Molecule card · MolClass #17226
1971598
1971598: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17226
- InChIKey
- OTGMMIRJIMARJB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3Nc2c(c(C)c(C)s2)C(=O)O3
- Standard InChI
- InChI=1S/C15H13NO2S/c1-8-4-6-11(7-5-8)13-16-14-12(15(17)18-13)9(2)10(3)19-14/h4-7H,1-3H3
- Stored Murcko scaffold
- N1=C(O[CH]c2ccsc12)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.459
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1971598