Molecule card · MolClass #50856
17416031
17416031: 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
- 17416031Mitochondrial Fusion · compound_name
- MolClass ID
- 50856
- InChIKey
- WFGOSKHUYKHKGS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NC2(C(=O)NC(C)=C2(C#N))C(F)(F)F
- Standard InChI
- InChI=1S/C15H12F3N3O2/c1-8-3-5-10(6-4-8)12(22)21-14(15(16,17)18)11(7-19)9(2)20-13(14)23/h3-6H,1-2H3,(H,20,23)(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC2C=CN[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.658
- 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 · 17416031