Molecule card · MolClass #44879
24788878
24788878: 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
- 24788878Mitochondrial Fusion · compound_name
- MolClass ID
- 44879
- InChIKey
- QYLRKIHRULRGJM-CMDGGOBGSA-N
- Canonical SMILES
- COC(CNC(=O)C1CCCN(C1)S(=O)(=O)c3c(C)noc3(C=Cc2cccs2))OC
- Standard InChI
- InChI=1S/C20H27N3O6S2/c1-14-19(17(29-22-14)9-8-16-7-5-11-30-16)31(25,26)23-10-4-6-15(13-23)20(24)21-12-18(27-2)28-3/h5,7-9,11,15,18H,4,6,10,12-13H2,1-3H3,(H,21,24)/b9-8+
- Stored Murcko scaffold
- n1oc(C=Cc2sccc2)c(SN3CCCCC3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.578 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.755
- 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 · 24788878