Molecule card · MolClass #46738
863059
863059: 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
- 863059Mitochondrial Fusion · compound_name
- MolClass ID
- 46738
- InChIKey
- VXVYVULZJGLXHY-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)OC4=COc3c(ccc(O)c3(CN2CCOCC2))C4(=O)
- Standard InChI
- InChI=1S/C21H21NO6/c1-25-14-3-2-4-15(11-14)28-19-13-27-21-16(20(19)24)5-6-18(23)17(21)12-22-7-9-26-10-8-22/h2-6,11,13,23H,7-10,12H2,1H3
- Stored Murcko scaffold
- O1C=C(Oc2ccccc2)[CH]c3cccc(c13)CN4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.345
- 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 · 863059