Molecule card · MolClass #12072
3552219
3552219: 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
- 12072
- InChIKey
- NJJNUZUZOJYQEK-YBFXNURJSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NN=Cc2ccc(cc2)n3ccnc3
- Standard InChI
- InChI=1S/C17H14N4O2/c22-16-4-2-1-3-15(16)17(23)20-19-11-13-5-7-14(8-6-13)21-10-9-18-12-21/h1-12,22H,(H,20,23)/b19-11+
- Stored Murcko scaffold
- n1ccn(c1)-c2ccc(C=NN[CH]c3ccccc3)cc2
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3552219