Molecule card · MolClass #45636
17409275
17409275: 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
- 17409275Mitochondrial Fusion · compound_name
- MolClass ID
- 45636
- InChIKey
- XWDIWEQVVZMEPJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C=1CC(O)(N(N=1)C(=O)c2cccnc2)C(F)(F)F
- Standard InChI
- InChI=1S/C13H14F3N3O2/c1-8(2)10-6-12(21,13(14,15)16)19(18-10)11(20)9-4-3-5-17-7-9/h3-5,7-8,21H,6H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)[CH]N2N=CCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.582
- 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 · 17409275