Molecule card · MolClass #48702
24780346
24780346: 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
- 24780346Mitochondrial Fusion · compound_name
- MolClass ID
- 48702
- InChIKey
- XZKDXGDPVKPEQA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)CN3CCN(C2CCCC2)C(CCO)C3
- Standard InChI
- InChI=1S/C20H30N2O3/c1-25-20(24)17-8-6-16(7-9-17)14-21-11-12-22(18-4-2-3-5-18)19(15-21)10-13-23/h6-9,18-19,23H,2-5,10-15H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN(CC2)C3CCCC3
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.
- 24800235#43027
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.297
- 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 · 24780346