Molecule card · MolClass #17845
1525743
1525743: 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
- 17845
- InChIKey
- SCRPIDLBXHWQJU-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CC1C=CS(=O)(=O)C1
- Standard InChI
- InChI=1S/C6H9NO3S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2,(H2,7,8)
- Stored Murcko scaffold
- S1C=CCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 175.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.002
- 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 · 1525743