Molecule card · MolClass #17892
1447366
1447366: 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
- 17892
- InChIKey
- QAHLQPOTVNPOAB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSC=2NC(=O)CC(c1ccc(C)o1)C=2(C#N)
- Standard InChI
- InChI=1S/C14H14N2O4S/c1-8-3-4-11(20-8)9-5-12(17)16-14(10(9)6-15)21-7-13(18)19-2/h3-4,9H,5,7H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- o1cccc1C2C=CN[CH]C2
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.
- 7970599#30070
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.646
- 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 · 1447366