Molecule card · MolClass #13702
1923067
1923067: 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
- MolClass ID
- 13702
- InChIKey
- CHAMCTJXLJYKKS-MPNNRZBMSA-N
- Canonical SMILES
- CC(N=Nc1ccccc1(O))=NNc3nc2ccccc2s3
- Standard InChI
- InChI=1S/C15H13N5OS/c1-10(17-19-11-6-2-4-8-13(11)21)18-20-15-16-12-7-3-5-9-14(12)22-15/h2-9,21H,1H3,(H,16,20)/b18-10-,19-17?
- Stored Murcko scaffold
- N(=Nc1ccccc1)C=NNc2nc3ccccc3s2
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.
- 1917934#17941
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
- 110.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.481
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1923067