Molecule card · MolClass #50566
17509562
17509562: 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
- 17509562Mitochondrial Fusion · compound_name
- MolClass ID
- 50566
- InChIKey
- DSHGGRRHDCDVMV-MHWRWJLKSA-N
- Canonical SMILES
- COc2cc(ccc2(OS(=O)(=O)c1ccc(C)cc1))C=C3C(=O)NC(=S)S3
- Standard InChI
- InChI=1S/C18H15NO5S3/c1-11-3-6-13(7-4-11)27(21,22)24-14-8-5-12(9-15(14)23-2)10-16-17(20)19-18(25)26-16/h3-10H,1-2H3,(H,19,20,25)/b16-10+
- Stored Murcko scaffold
- O(Sc1ccccc1)c2ccc(cc2)C=C3S[CH]N[CH]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.
- 17510985#50529
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.934
- 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 · 17509562