Molecule card · MolClass #24972
C262-0004
C262-0004: 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
- C262-0004Compound aggregation · compound_name
- MolClass ID
- 24972
- InChIKey
- COGAIJHTAOITEZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nnc(NC(=O)CSc2nccn2(c1ccccc1))s3
- Standard InChI
- InChI=1S/C15H15N5OS2/c1-2-13-18-19-14(23-13)17-12(21)10-22-15-16-8-9-20(15)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,17,19,21)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2nccn2-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.
- 2067074#15143
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.82
- 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 · C262-0004