Molecule card · MolClass #12724
1915273
1915273: 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
- 12724
- InChIKey
- JJRIMVDHCUOERN-ZSOIEALJSA-N
- Canonical SMILES
- Cc2ccc(O)c(C=NNC(=O)c1ccnn1(C))c2
- Standard InChI
- InChI=1S/C13H14N4O2/c1-9-3-4-12(18)10(7-9)8-14-16-13(19)11-5-6-15-17(11)2/h3-8,18H,1-2H3,(H,16,19)/b14-8-
- Stored Murcko scaffold
- n1ccc([CH]NN=Cc2ccccc2)[nH]1
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.
- 17505737#47425
- Cn1nccc1C(=O)NN=Cc1ccccc1O#152471
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 79.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.49
- 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 · 1915273
Auto-fluorescence Prediction
Dataset #13 · 1915273