Molecule card · MolClass #46118
24835502
24835502: 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
- 24835502Mitochondrial Fusion · compound_name
- MolClass ID
- 46118
- InChIKey
- SQRMMLZBFZELJU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2ccc(c(O)c2(n1))C(Nc3cccc(c3)C(F)(F)F)c4cccnc4
- Standard InChI
- InChI=1S/C23H18F3N3O/c1-14-7-8-15-9-10-19(22(30)21(15)28-14)20(16-4-3-11-27-13-16)29-18-6-2-5-17(12-18)23(24,25)26/h2-13,20,29-30H,1H3
- Stored Murcko scaffold
- n1cccc(c1)C(Nc2ccccc2)c3ccc4cccnc4c3
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.
- 22410780#44991
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.638
- 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 · 24835502