Molecule card · MolClass #49379
24808741
24808741: 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
- 24808741Mitochondrial Fusion · compound_name
- MolClass ID
- 49379
- InChIKey
- ISIZEZGWUUEMNF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1N2CCOCC2)c3cccc(F)c3
- Standard InChI
- InChI=1S/C17H17FN2O2/c18-14-5-3-4-13(12-14)17(21)19-15-6-1-2-7-16(15)20-8-10-22-11-9-20/h1-7,12H,8-11H2,(H,19,21)
- Stored Murcko scaffold
- O1CCN(c2ccccc2N[CH]c3ccccc3)CC1
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.
- 24837698#48914
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.083
- 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 · 24808741