Molecule card · MolClass #18324
1932068
1932068: 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
- 18324
- InChIKey
- BHRLWZVAFTWUKQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=2C(=O)CSC=2(Nc1ccccc1)
- Standard InChI
- InChI=1S/C12H11NO3S/c1-16-12(15)10-9(14)7-17-11(10)13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3
- Stored Murcko scaffold
- S1C(=C[CH]C1)Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.987
- 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 · 1932068