Molecule card · MolClass #43743
24800817
24800817: 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
- 24800817Mitochondrial Fusion · compound_name
- MolClass ID
- 43743
- InChIKey
- XUSXFDPXBDANPT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN3CCN(CC(c1ccccc1)c2ccccc2)CC3(CCO)
- Standard InChI
- InChI=1S/C25H36N2O/c1-21(2)13-15-27-17-16-26(19-24(27)14-18-28)20-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,24-25,28H,13-20H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)CN3CCNCC3
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.
- 24817845#49216
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.608
- 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 · 24800817