Molecule card · MolClass #40395
17512679
17512679: 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
- 17512679Mitochondrial Fusion · compound_name
- MolClass ID
- 40395
- InChIKey
- YRAGUKFYOCBMQD-SXGWCWSVSA-N
- Canonical SMILES
- Cc1cccc(c1)C=C2Oc3cc(ccc3(C2(=O)))OS(C)(=O)=O
- Standard InChI
- InChI=1S/C17H14O5S/c1-11-4-3-5-12(8-11)9-16-17(18)14-7-6-13(10-15(14)21-16)22-23(2,19)20/h3-10H,1-2H3/b16-9-
- Stored Murcko scaffold
- O1C(=Cc2ccccc2)[CH]c3ccccc13
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.744
- 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 · 17512679