Molecule card · MolClass #24773
8009-3091
8009-3091: 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
- 8009-3091Compound aggregation · compound_name
- MolClass ID
- 24773
- InChIKey
- WVPRXNFOFCVJRV-UHFFFAOYSA-N
- Canonical SMILES
- CCSc2nc1ccc(cc1s2)NC(=O)CSc4nc3ccc(N)cc3s4
- Standard InChI
- InChI=1S/C18H16N4OS4/c1-2-24-17-21-13-6-4-11(8-15(13)27-17)20-16(23)9-25-18-22-12-5-3-10(19)7-14(12)26-18/h3-8H,2,9,19H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1csc2cc(ccc12)N[CH]CSc3nc4ccccc4s3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 187.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.611 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · 8009-3091