Molecule card · MolClass #50645
17505676
17505676: 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
- 17505676Mitochondrial Fusion · compound_name
- MolClass ID
- 50645
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)c4c[nH]nc4(c2ccc(cc2(O))OCc3ccc(cc3)[N+](=O)[O-])
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]cc(-c2ccccc2)c1-c3ccc(OCc4ccccc4)cc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.534
- 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 · 17505676