Molecule card · MolClass #24355
1246-0717
1246-0717: 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
- Imported compound names
- 1246-0717Compound aggregation · compound_name
- MolClass ID
- 24355
- InChIKey
- PKJHLAVCIQMFEW-CXUHLZMHSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2csc(n2)C(C#N)=Cc3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H13N3O2S/c1-13-5-7-15(8-6-13)18-12-25-19(21-18)16(11-20)9-14-3-2-4-17(10-14)22(23)24/h2-10,12H,1H3/b16-9+
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C=Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.673
- 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.
Compound aggregation
Dataset #16 · 1246-0717