Molecule card · MolClass #13673
1922814
1922814: 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
- 13673
- InChIKey
- MGDOTRWUUKVZBO-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NNC(=O)C2(=NNc1ccccc1)
- Standard InChI
- InChI=1S/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,13,14,15)
- Stored Murcko scaffold
- N1=CC(=NNc2ccccc2)[CH]N1
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.
- 1938197#15494
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.45
- 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 · 1922814