Molecule card · MolClass #44341
17433215
17433215: 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
- 17433215Mitochondrial Fusion · compound_name
- MolClass ID
- 44341
- InChIKey
- YSZXGHITYXCDQV-UHFFFAOYSA-N
- Canonical SMILES
- CC(NCc1cccc(c1Cl)Cl)C(O)c2ccccc2
- Standard InChI
- InChI=1S/C16H17Cl2NO/c1-11(16(20)12-6-3-2-4-7-12)19-10-13-8-5-9-14(17)15(13)18/h2-9,11,16,19-20H,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CNCCc2ccccc2
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.
- 24085-03-8#6880
- 1952090#11456
- 1952143#11486
- 3004729#11493
- COc1ccccc1CCNCc1cccc(C)c1#152210
- COc1cc(CNCCc2ccccc2OC)cc(OC)c1#152319
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.342
- 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 · 17433215