Molecule card · MolClass #24890
1331-0061
1331-0061: 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
- 1331-0061Compound aggregation · compound_name
- MolClass ID
- 24890
- InChIKey
- BNXIUKRYGKRQTI-PTNGSMBKSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NN3C(=O)C(=Cc2ccccc2)SC3=S
- Standard InChI
- InChI=1S/C18H14N2O2S2/c1-12-7-9-14(10-8-12)16(21)19-20-17(22)15(24-18(20)23)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,21)/b15-11-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)N[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 1331-0061