Molecule card · MolClass #17521
3022889
3022889: 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
- 17521
- InChIKey
- TVVUKJUEEPTMSQ-MHWRWJLKSA-N
- Canonical SMILES
- COC(=O)C3=C(C)NC(=Cc2ccc(CNS(=O)(=O)c1ccccc1)o2)C3(=O)
- Standard InChI
- InChI=1S/C19H18N2O6S/c1-12-17(19(23)26-2)18(22)16(21-12)10-13-8-9-14(27-13)11-20-28(24,25)15-6-4-3-5-7-15/h3-10,20-21H,11H2,1-2H3/b16-10+
- Stored Murcko scaffold
- o1c(ccc1CNSc2ccccc2)C=C3[CH]C=CN3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.686
- 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 · 3022889