Molecule card · MolClass #48335
4261435
4261435: 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
- 4261435Mitochondrial Fusion · compound_name
- MolClass ID
- 48335
- InChIKey
- NJQHKGVCXFASGF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(O)nc2c3(cnn2(Cc1ccccc1))
- Standard InChI
- InChI=1S/C14H13N3O/c1-10-7-13(18)16-14-12(10)8-15-17(14)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,18)
- Stored Murcko scaffold
- n1cccc2cnn(c12)Cc3ccccc3
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.
- 49649329#28520
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.898
- 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 · 4261435