Molecule card · MolClass #50022
22409504
22409504: 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
- 22409504Mitochondrial Fusion · compound_name
- MolClass ID
- 50022
- InChIKey
- NNSRSFWJVOMXKO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CNC(c1ccccc1)c3cc(ccc3(NC(=O)c2cccc(c2)Cl))Cl
- Standard InChI
- InChI=1S/C23H20Cl2N2O3/c1-30-21(28)14-26-22(15-6-3-2-4-7-15)19-13-18(25)10-11-20(19)27-23(29)16-8-5-9-17(24)12-16/h2-13,22,26H,14H2,1H3,(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.
- 22403846#50166
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
- 443.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.027
- 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 · 22409504