Molecule card · MolClass #16493
3031631
3031631: 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
- 16493
- InChIKey
- KZEYRKAWYJKSHO-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=O)c3cc(C(=O)N(C)CCC#N)sc3(c1ccccc12)
- Standard InChI
- InChI=1S/C18H17N3O2S/c1-3-21-14-8-5-4-7-12(14)16-13(17(21)22)11-15(24-16)18(23)20(2)10-6-9-19/h4-5,7-8,11H,3,6,10H2,1-2H3
- Stored Murcko scaffold
- s1ccc2[CH]Nc3ccccc3-c12
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.
- C066-2922#24785
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.957
- 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 · 3031631