Molecule card · MolClass #49734
24784881
24784881: 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
- 24784881Mitochondrial Fusion · compound_name
- MolClass ID
- 49734
- InChIKey
- ZLEGKVYSTRWXKB-UHFFFAOYSA-O
- Canonical SMILES
- c1ccc(cc1)C3=CC(=[N+]CCCN2CCOCC2)c4cc(ccc4(O3))Cl
- Standard InChI
- InChI=1S/C22H23ClN2O2/c23-18-7-8-21-19(15-18)20(16-22(27-21)17-5-2-1-3-6-17)24-9-4-10-25-11-13-26-14-12-25/h1-3,5-8,15-16H,4,9-14H2/p+1
- Stored Murcko scaffold
- O1c2ccccc2C(C=C1c3ccccc3)=[NH+]CCCN4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.892 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.154
- 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 · 24784881