Molecule card · MolClass #45642
17402225
17402225: 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
- 17402225Mitochondrial Fusion · compound_name
- MolClass ID
- 45642
- InChIKey
- YVCNRUUARUIANV-UHFFFAOYSA-N
- Canonical SMILES
- Cn2nc(c(C(=O)Nc1cccc(c1)Cl)c2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C12H8Cl2F3N3O/c1-20-10(14)8(9(19-20)12(15,16)17)11(21)18-7-4-2-3-6(13)5-7/h2-5H,1H3,(H,18,21)
- Stored Murcko scaffold
- n1cc(c[nH]1)[CH]Nc2ccccc2
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
- 3
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.113 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.62
- 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 · 17402225