Molecule card · MolClass #17595
3037229
3037229: 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
- 17595
- InChIKey
- BZGCGGBMHNVJPN-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2cc1CS(=O)Cc1s2
- Standard InChI
- InChI=1S/C8H8O3S2/c1-11-8(9)6-2-5-3-13(10)4-7(5)12-6/h2H,3-4H2,1H3
- Stored Murcko scaffold
- s1ccc2c1CSC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.836
- 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 · 3037229