Molecule card · MolClass #47695
3712827
3712827: 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
- 3712827Mitochondrial Fusion · compound_name
- MolClass ID
- 47695
- InChIKey
- ZLNOUYPAJKOEHH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(n2(CC))SCc4nc(O)c3c(ccs3)n4
- Standard InChI
- InChI=1S/C20H23N5O3S3/c1-4-24(5-2)31(27,28)13-7-8-16-15(11-13)22-20(25(16)6-3)30-12-17-21-14-9-10-29-18(14)19(26)23-17/h7-11H,4-6,12H2,1-3H3,(H,21,23,26)
- Stored Murcko scaffold
- n1cc2sccc2nc1CSc3nc4ccccc4[nH]3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.157
- 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 · 3712827