Molecule card · MolClass #38194
22403856
22403856: 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
- 22403856Mitochondrial Fusion · compound_name
- MolClass ID
- 38194
- InChIKey
- GAGLSSGMNWRWPS-UHFFFAOYSA-N
- Canonical SMILES
- CCSc3ncnc2c1cc4COC(C)(C)Cc4(nc1sc23)
- Standard InChI
- InChI=1S/C16H17N3OS2/c1-4-21-15-13-12(17-8-18-15)10-5-9-7-20-16(2,3)6-11(9)19-14(10)22-13/h5,8H,4,6-7H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(cc32)COCC4)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.
- 1986017#14770
- 24808555#29489
- 24794078#40641
- 859036#44426
- CCN(CC)c1ncnc2c1sc1nc3CC(C)(C)OCc3cc12#151283
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.477
- 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 · 22403856