Molecule card · MolClass #17979
3119008
3119008: 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
- 17979
- InChIKey
- QIZWGQLNBLLONN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc3c(C(=O)O)c2CCc1ccccc1c2s3
- Standard InChI
- InChI=1S/C15H13NO3S/c1-8(17)16-14-12(15(18)19)11-7-6-9-4-2-3-5-10(9)13(11)20-14/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)
- Stored Murcko scaffold
- s1ccc2c1-c3ccccc3CC2
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
- 4
- 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
- 94.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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 · 3119008