Molecule card · MolClass #24400
4264-0007
4264-0007: 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
- 4264-0007Compound aggregation · compound_name
- MolClass ID
- 24400
- InChIKey
- HJKSPHXMCLTADY-VXLYETTFSA-N
- Canonical SMILES
- Oc3ccccc3(C=NN=C2NC(=O)C(Cc1ccc(cc1)Cl)S2)
- Standard InChI
- InChI=1S/C17H14ClN3O2S/c18-13-7-5-11(6-8-13)9-15-16(23)20-17(24-15)21-19-10-12-3-1-2-4-14(12)22/h1-8,10,15,22H,9H2,(H,20,21,23)/b19-10+
- Stored Murcko scaffold
- N(N=C1SC([CH]N1)Cc2ccccc2)=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
- 5
- 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
- 99.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.265
- 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 · 4264-0007