Molecule card · MolClass #45277
14729261
14729261: 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
- 14729261Mitochondrial Fusion · compound_name
- MolClass ID
- 45277
- InChIKey
- QYOVIQBZEFMAPV-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(CC(O)=C1C3NCCc2ccccc23)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C21H20FNO2/c22-16-7-5-13(6-8-16)15-11-18(24)20(19(25)12-15)21-17-4-2-1-3-14(17)9-10-23-21/h1-8,15,21,23-24H,9-12H2
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]C(=CC2)C3NCCc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.61
- 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 · 14729261