Molecule card · MolClass #50239
22401721
22401721: 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
- 22401721Mitochondrial Fusion · compound_name
- MolClass ID
- 50239
- InChIKey
- CTVPWOGGAJWDEK-UHFFFAOYSA-N
- Canonical SMILES
- OC(COCc1ccc(cc1)Cl)CN(Cc2ccco2)Cc3ccccc3(O)
- Standard InChI
- InChI=1S/C22H24ClNO4/c23-19-9-7-17(8-10-19)15-27-16-20(25)13-24(14-21-5-3-11-28-21)12-18-4-1-2-6-22(18)26/h1-11,20,25-26H,12-16H2
- Stored Murcko scaffold
- o1cccc1CN(Cc2ccccc2)CCCOCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.244
- 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 · 22401721