Molecule card · MolClass #47660
22404364
22404364: 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
- 22404364Mitochondrial Fusion · compound_name
- MolClass ID
- 47660
- InChIKey
- OUIXYNMFJISCIK-ONUIUJJFSA-N
- Canonical SMILES
- CC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)[N+]([O-])=Cc3ccccc3
- Standard InChI
- InChI=1S/C25H23NO5/c1-25(26(29)17-20-11-5-2-6-12-20,18-30-23(27)21-13-7-3-8-14-21)19-31-24(28)22-15-9-4-10-16-22/h2-17H,18-19H2,1H3/b26-17-
- Stored Murcko scaffold
- O([CH]c1ccccc1)CC([NH+]=Cc2ccccc2)CO[CH]c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.867
- 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 · 22404364