Molecule card · MolClass #50045
22409378
22409378: 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
- 22409378Mitochondrial Fusion · compound_name
- MolClass ID
- 50045
- InChIKey
- OSXKGAXYJGMESZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2nc(cs2)CSC4=Nc3ccccc3C(=O)N4(CCO)
- Standard InChI
- InChI=1S/C21H19N3O2S2/c1-14-6-8-15(9-7-14)19-22-16(12-27-19)13-28-21-23-18-5-3-2-4-17(18)20(26)24(21)10-11-25/h2-9,12,25H,10-11,13H2,1H3
- Stored Murcko scaffold
- n1cc2ccccc2nc1SCc3nc(sc3)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 119.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.233
- 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 · 22409378