Molecule card · MolClass #12583
1913605
1913605: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12583
- InChIKey
- XCKGFJPFEHHHQA-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN(c1ccccc1)C(=O)C3(N=Nc2ccccc2)
- Standard InChI
- InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,15H,1H3
- Stored Murcko scaffold
- N(=NC1C=NN([CH]1)c2ccccc2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.567
- 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 · 1913605
Auto-fluorescence Prediction
Dataset #13 · 1913605