Molecule card · MolClass #15863
1922739
1922739: 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
- 15863
- InChIKey
- PCABREDFFUFWMG-WEVVVXLNSA-N
- Canonical SMILES
- Oc2ccccc2(C=C1C(=O)NCS1)
- Standard InChI
- InChI=1S/C10H9NO2S/c12-8-4-2-1-3-7(8)5-9-10(13)11-6-14-9/h1-5,12H,6H2,(H,11,13)/b9-5+
- Stored Murcko scaffold
- S1C([CH]NC1)=Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.139
- 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 · 1922739