Molecule card · MolClass #16495
1577868
1577868: 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
- 16495
- InChIKey
- UXHTYKSZQBCRMP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2CC(=O)N3c1cc(C)c(C)cc1SC3(N2)
- Standard InChI
- InChI=1S/C14H12N2O3S/c1-7-4-10-11(5-8(7)2)20-14-15-9(13(18)19-3)6-12(17)16(10)14/h4-6H,1-3H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C1Sc3ccccc32
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
- 5
- 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
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.375
- 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 · 1577868