Molecule card · MolClass #47468
17408064
17408064: 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
- 17408064Mitochondrial Fusion · compound_name
- MolClass ID
- 47468
- InChIKey
- XBODEDFLVBAUKT-UHFFFAOYSA-N
- Canonical SMILES
- CCC=1CC(O)(N(N=1)C(=O)CCc2ccccc2)C(F)(F)F
- Standard InChI
- InChI=1S/C15H17F3N2O2/c1-2-12-10-14(22,15(16,17)18)20(19-12)13(21)9-8-11-6-4-3-5-7-11/h3-7,22H,2,8-10H2,1H3
- Stored Murcko scaffold
- N1=CCCN1[CH]CCc2ccccc2
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
- 4
- 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
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.522
- 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 · 17408064