Molecule card · MolClass #50809
17432242
17432242: 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
- 17432242Mitochondrial Fusion · compound_name
- MolClass ID
- 50809
- InChIKey
- CRXCHEDZFDDCMS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))NP(=O)(Oc2ccc(cc2)Cl)Oc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C20H18Cl2NO5P/c1-25-19-12-7-16(13-20(19)26-2)23-29(24,27-17-8-3-14(21)4-9-17)28-18-10-5-15(22)6-11-18/h3-13H,1-2H3,(H,23,24)
- Stored Murcko scaffold
- O(c1ccccc1)P(Oc2ccccc2)Nc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.598
- 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 · 17432242