Molecule card · MolClass #36902
17514221
17514221: 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
- 17514221Mitochondrial Fusion · compound_name
- MolClass ID
- 36902
- InChIKey
- AEQPYWIYUWJLGZ-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(cc(c1)Cl)C[n+]4cc(c2ccc(cc2)Cl)n3CCCc34
- Standard InChI
- InChI=1S/C19H17Cl2N2/c20-16-8-6-15(7-9-16)18-13-22(19-5-2-10-23(18)19)12-14-3-1-4-17(21)11-14/h1,3-4,6-9,11,13H,2,5,10,12H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2c[n+](c3n2CCC3)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 8.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.999
- 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 · 17514221