Molecule card · MolClass #50923
17413585
17413585: 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
- 17413585Mitochondrial Fusion · compound_name
- MolClass ID
- 50923
- InChIKey
- Not recorded
- Canonical SMILES
- Oc2ccc3[nH]cc(CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F)c3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)NCCc2c[nH]c3ccccc32
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.
- 17433938#50751
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.913
- 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 · 17413585