Molecule card · MolClass #51781
14728540
14728540: 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
- 14728540Mitochondrial Fusion · compound_name
- MolClass ID
- 51781
- InChIKey
- TVAOBIWTYHTQRV-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CNC(=O)c1ccc(o1)c2ccccc2C(F)(F)F)
- Standard InChI
- InChI=1S/C20H16F3NO3/c1-26-16-9-5-2-6-13(16)12-24-19(25)18-11-10-17(27-18)14-7-3-4-8-15(14)20(21,22)23/h2-11H,12H2,1H3,(H,24,25)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]NCc3ccccc3
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.
- 14728800#51786
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.63
- 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 · 14728540