Molecule card · MolClass #46695
24797908
24797908: 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
- 24797908Mitochondrial Fusion · compound_name
- MolClass ID
- 46695
- InChIKey
- PAEWQLQHKPCFDI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN3CCN(Cc1ccc2cc(ccc2(n1))NC(C)=O)CC3(CCO)
- Standard InChI
- InChI=1S/C22H32N4O2/c1-16(2)13-26-10-9-25(15-21(26)8-11-27)14-20-5-4-18-12-19(23-17(3)28)6-7-22(18)24-20/h4-7,12,16,21,27H,8-11,13-15H2,1-3H3,(H,23,28)
- Stored Murcko scaffold
- n1c2ccccc2ccc1CN3CCNCC3
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.
- 24799770#43170
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.626
- 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 · 24797908