Molecule card · MolClass #39918
4246344
4246344: 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
- Imported compound names
- 4246344Mitochondrial Fusion · compound_name
- MolClass ID
- 39918
- InChIKey
- VFWZHMBQZUOQHR-OVCLIPMQSA-N
- Canonical SMILES
- C=CCOc2ccc(C=Nn1cncn1)cc2(OC)
- Standard InChI
- InChI=1S/C13H14N4O2/c1-3-6-19-12-5-4-11(7-13(12)18-2)8-15-17-10-14-9-16-17/h3-5,7-10H,1,6H2,2H3/b15-8+
- Stored Murcko scaffold
- n1cnn(N=Cc2ccccc2)c1
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.
- 49679463#26152
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.432
- 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.
Mitochondrial Fusion
Dataset #19 · 4246344