Molecule card · MolClass #42747
17386114
17386114: 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
- 17386114Mitochondrial Fusion · compound_name
- MolClass ID
- 42747
- InChIKey
- RUIHFLXIBGAIIZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(NC(=O)Cn2nc(cc2(C1CC1))C(F)(F)F)
- Standard InChI
- InChI=1S/C16H16F3N3O/c1-10-4-2-3-5-12(10)20-15(23)9-22-13(11-6-7-11)8-14(21-22)16(17,18)19/h2-5,8,11H,6-7,9H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1ccc(n1C[CH]Nc2ccccc2)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.
- 22412685#42794
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.883
- 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 · 17386114