Molecule card · MolClass #50167
22403680
22403680: 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
- 22403680Mitochondrial Fusion · compound_name
- MolClass ID
- 50167
- InChIKey
- LWISDNRBIDROHJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)C(F)(F)F)C(OC(=O)C2CCCCC2)c3ccccc3
- Standard InChI
- InChI=1S/C22H22F3NO3/c23-22(24,25)17-12-7-13-18(14-17)26-20(27)19(15-8-3-1-4-9-15)29-21(28)16-10-5-2-6-11-16/h1,3-4,7-9,12-14,16,19H,2,5-6,10-11H2,(H,26,27)
- Stored Murcko scaffold
- O([CH]C1CCCCC1)C([CH]Nc2ccccc2)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.
No other molecules currently have this stored scaffold.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.392
- 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 · 22403680