Molecule card · MolClass #49074
24824978
24824978: 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
- 24824978Mitochondrial Fusion · compound_name
- MolClass ID
- 49074
- InChIKey
- WPSQOGFIDYKBAN-DVECYGJZSA-N
- Canonical SMILES
- C=CCOC(=O)C2=CC(CC(OCc1ccc(CO)cc1)O2)C3=COc4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C26H24O7/c1-2-11-30-26(29)23-12-19(21-16-31-22-6-4-3-5-20(22)25(21)28)13-24(33-23)32-15-18-9-7-17(14-27)8-10-18/h2-10,12,16,19,24,27H,1,11,13-15H2/t19-,24+/m1/s1
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)C3C=COC(OCc4ccccc4)C3
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
- 6
- 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
- 91.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.664
- 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 · 24824978