Molecule card · MolClass #50011
22408688
22408688: 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
- 22408688Mitochondrial Fusion · compound_name
- MolClass ID
- 50011
- InChIKey
- VUZHYNUNASVZLG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(NC(C)C(=O)Nc1cc(ccc1N2CCOCC2)C(F)(F)F)
- Standard InChI
- InChI=1S/C22H26F3N3O3/c1-3-31-20-7-5-4-6-17(20)26-15(2)21(29)27-18-14-16(22(23,24)25)8-9-19(18)28-10-12-30-13-11-28/h4-9,14-15,26H,3,10-13H2,1-2H3,(H,27,29)
- 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.
- 22405800#50129
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
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.124
- 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 · 22408688