Molecule card · MolClass #43603
845217
845217: 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
- 845217Mitochondrial Fusion · compound_name
- MolClass ID
- 43603
- InChIKey
- AEHSOWPYNHBSFZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cccc2c(O)c(cnc12)C(=O)N3CCCCCC3
- Standard InChI
- InChI=1S/C18H22N2O2/c1-2-13-8-7-9-14-16(13)19-12-15(17(14)21)18(22)20-10-5-3-4-6-11-20/h7-9,12H,2-6,10-11H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)[CH]N3CCCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.607
- 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 · 845217