Molecule card · MolClass #50166
22403846
22403846: 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
- 22403846Mitochondrial Fusion · compound_name
- MolClass ID
- 50166
- InChIKey
- PLXOOIZVUGWKPU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CNC(c1ccccc1)c3cc(C)ccc3(NC(=O)c2cccc(c2)Cl)
- Standard InChI
- InChI=1S/C24H23ClN2O3/c1-16-11-12-21(27-24(29)18-9-6-10-19(25)14-18)20(13-16)23(26-15-22(28)30-2)17-7-4-3-5-8-17/h3-14,23,26H,15H2,1-2H3,(H,27,29)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2Cc3ccccc3
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.
- 22409504#50022
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.905 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.842
- 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 · 22403846