Molecule card · MolClass #50159
22405095
22405095: 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
- 22405095Mitochondrial Fusion · compound_name
- MolClass ID
- 50159
- InChIKey
- XJLXCEHETAESBT-XYOKQWHBSA-N
- Canonical SMILES
- COc4ccc(C=Cc1nc2cc(ccc2(o1))c3ccccc3)cc4(O)
- Standard InChI
- InChI=1S/C22H17NO3/c1-25-21-10-7-15(13-19(21)24)8-12-22-23-18-14-17(9-11-20(18)26-22)16-5-3-2-4-6-16/h2-14,24H,1H3/b12-8+
- Stored Murcko scaffold
- n1c(oc2ccc(cc12)-c3ccccc3)C=Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.613
- 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 · 22405095