Molecule card · MolClass #46209
17411345
17411345: 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
- 17411345Mitochondrial Fusion · compound_name
- MolClass ID
- 46209
- InChIKey
- AIKKJZVAUWDTKS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nccc(O)c2(OCc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C13H12ClNO2/c1-9-13(12(16)6-7-15-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16)
- Stored Murcko scaffold
- n1cccc(OCc2ccccc2)c1
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.
- 1184940#18309
- 847418#48584
- [O-][N+](=O)c1nc(C)ccc1OCc1ccc(C)cc1#154285
- CN(C)C=Nc1ncccc1OCc1ccc(Cl)c(Cl)c1#154300
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.658
- 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 · 17411345