Molecule card · MolClass #47685
17403091
17403091: 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
- 17403091Mitochondrial Fusion · compound_name
- MolClass ID
- 47685
- InChIKey
- GQOMALJFAKJXAC-UHFFFAOYSA-N
- Canonical SMILES
- C#CCn3c(nc(c1ccccc1)c3(c2ccccc2))S(=O)(=O)Cc4ccc(C)cc4
- Standard InChI
- InChI=1S/C26H22N2O2S/c1-3-18-28-25(23-12-8-5-9-13-23)24(22-10-6-4-7-11-22)27-26(28)31(29,30)19-21-16-14-20(2)15-17-21/h1,4-17H,18-19H2,2H3
- Stored Murcko scaffold
- n1c(SCc2ccccc2)[nH]c(-c3ccccc3)c1-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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.164
- 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 · 17403091