Molecule card · MolClass #24438
1523-5774
1523-5774: 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
- 1523-5774Compound aggregation · compound_name
- MolClass ID
- 24438
- InChIKey
- YPSWITZYSSEKGU-AUWJEWJLSA-N
- Canonical SMILES
- Oc2ccc(cc2(C=NNC(=O)c1cccs1))Cl
- Standard InChI
- InChI=1S/C12H9ClN2O2S/c13-9-3-4-10(16)8(6-9)7-14-15-12(17)11-2-1-5-18-11/h1-7,16H,(H,15,17)/b14-7-
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2sccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.272
- 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 · 1523-5774