Molecule card · MolClass #49527
24794935
24794935: 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
- 24794935Mitochondrial Fusion · compound_name
- MolClass ID
- 49527
- InChIKey
- WYSSVQYAWQPWHR-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(ccc2(OCc1ccc(c(c1)Cl)Cl))CNCc3ccccn3
- Standard InChI
- InChI=1S/C21H20Cl2N2O2/c1-26-21-11-15(12-24-13-17-4-2-3-9-25-17)6-8-20(21)27-14-16-5-7-18(22)19(23)10-16/h2-11,24H,12-14H2,1H3
- Stored Murcko scaffold
- n1ccccc1CNCc2ccc(OCc3ccccc3)cc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.597
- 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 · 24794935