Molecule card · MolClass #40652
7969820
7969820: 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
- 7969820Mitochondrial Fusion · compound_name
- MolClass ID
- 40652
- InChIKey
- IUEFYIIYHYEQMM-UHFFFAOYSA-N
- Canonical SMILES
- OCC1=CC(=O)C(O)=C(O1)C(Nc2ccccn2)c3ccccc3(F)
- Standard InChI
- InChI=1S/C18H15FN2O4/c19-13-6-2-1-5-12(13)16(21-15-7-3-4-8-20-15)18-17(24)14(23)9-11(10-22)25-18/h1-9,16,22,24H,10H2,(H,20,21)
- Stored Murcko scaffold
- n1ccccc1NC(C=2OC=C[CH]C2)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.448
- 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 · 7969820