Molecule card · MolClass #52535
842731
842731: 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
- 842731Mitochondrial Fusion · compound_name
- MolClass ID
- 52535
- InChIKey
- CUJKQTPICAPGOY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CCC(O)(CC1)c2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C14H16F3NO2/c1-10(19)18-7-5-13(20,6-8-18)11-3-2-4-12(9-11)14(15,16)17/h2-4,9,20H,5-8H2,1H3
- Stored Murcko scaffold
- [N]1CCC(c2ccccc2)CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.074
- 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 · 842731