Molecule card · MolClass #39940
850939
850939: 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
- 850939Mitochondrial Fusion · compound_name
- MolClass ID
- 39940
- InChIKey
- AIGDBKCEOYPXDI-VIZOYTHASA-N
- Canonical SMILES
- CC2(C)(OC(=O)C(C=Nc1ccc(F)cc1)=C(O)O2)
- Standard InChI
- InChI=1S/C13H12FNO4/c1-13(2)18-11(16)10(12(17)19-13)7-15-9-5-3-8(14)4-6-9/h3-7,16H,1-2H3/b15-7+
- Stored Murcko scaffold
- N(=CC=1[CH]OCOC1)c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.84
- 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 · 850939