Molecule card · MolClass #50129
22405800
22405800: 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
- 22405800Mitochondrial Fusion · compound_name
- MolClass ID
- 50129
- InChIKey
- JFNQGANWEODTMG-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(c(C)cc3(NC(C)C(=O)Nc1cc(ccc1N2CCOCC2)C(F)(F)F))Cl
- Standard InChI
- InChI=1S/C22H25ClF3N3O3/c1-13-10-18(20(31-3)12-16(13)23)27-14(2)21(30)28-17-11-15(22(24,25)26)4-5-19(17)29-6-8-32-9-7-29/h4-5,10-12,14,27H,6-9H2,1-3H3,(H,28,30)
- Stored Murcko scaffold
- O1CCN(c2ccccc2N[CH]CNc3ccccc3)CC1
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.
- 22408688#50011
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.549
- 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 · 22405800