Molecule card · MolClass #42945
24811097
24811097: 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
- 24811097Mitochondrial Fusion · compound_name
- MolClass ID
- 42945
- InChIKey
- FKFCWFJQXZJUTE-UHFFFAOYSA-N
- Canonical SMILES
- C#CC(C)(CC)NC(=O)c1cc2nc(cc(n2(n1))C(F)(F)F)C3CC3
- Standard InChI
- InChI=1S/C17H17F3N4O/c1-4-16(3,5-2)22-15(25)12-9-14-21-11(10-6-7-10)8-13(17(18,19)20)24(14)23-12/h1,8-10H,5-7H2,2-3H3,(H,22,25)
- Stored Murcko scaffold
- n1ccc2nc(ccn12)C3CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.659
- 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 · 24811097