Molecule card · MolClass #50683
17504691
17504691: 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
- 17504691Mitochondrial Fusion · compound_name
- MolClass ID
- 50683
- InChIKey
- JUNRINYOIHIGJU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(OC)c(cc1(OC))C3=C4C=C(O)C(=O)C=C4(Oc2cc(O)c(O)cc23)
- Standard InChI
- InChI=1S/C22H18O8/c1-27-17-9-21(29-3)20(28-2)6-12(17)22-10-4-13(23)15(25)7-18(10)30-19-8-16(26)14(24)5-11(19)22/h4-9,23-25H,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2=C(c3ccccc3)c4ccccc14
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.372
- 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 · 17504691