Molecule card · MolClass #45616
17411407
17411407: 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
- 17411407Mitochondrial Fusion · compound_name
- MolClass ID
- 45616
- InChIKey
- JNIKBIGFLOGBCG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc(c1)c2cn3cc(cc(c3(n2))Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C14H9ClF3N3/c15-11-5-9(14(16,17)18)6-21-7-12(20-13(11)21)8-2-1-3-10(19)4-8/h1-7H,19H2
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.69 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.067
- 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 · 17411407