Molecule card · MolClass #24768
8006-5812
8006-5812: 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
- 8006-5812Compound aggregation · compound_name
- MolClass ID
- 24768
- InChIKey
- WSKQXCMJGIHFBB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n2nnnc2SCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C14H11ClN4S/c15-12-8-6-11(7-9-12)10-20-14-16-17-18-19(14)13-4-2-1-3-5-13/h1-9H,10H2
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)n(n1)-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.
- 2210679#10408
- 661404#10924
- HTS 00945#80434
- Fc1cccc(F)c1CSc1nnnn1c1ccccc1#153482
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.595
- 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 · 8006-5812