Molecule card · MolClass #50065
22409283
22409283: 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
- 22409283Mitochondrial Fusion · compound_name
- MolClass ID
- 50065
- InChIKey
- HMMXFOSVVQVJKS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4csc5nc(CN2CCOCC2)nc(NCc3ccc(cc3)Cl)c45
- Standard InChI
- InChI=1S/C24H23ClN4OS/c25-19-8-6-17(7-9-19)14-26-23-22-20(18-4-2-1-3-5-18)16-31-24(22)28-21(27-23)15-29-10-12-30-13-11-29/h1-9,16H,10-15H2,(H,26,27,28)
- Stored Murcko scaffold
- n1c(nc(NCc2ccccc2)c3c1scc3-c4ccccc4)CN5CCOCC5
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.
- 22407605#50050
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.986 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 · 22409283