Molecule card · MolClass #40098
7975811
7975811: 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
- 7975811Mitochondrial Fusion · compound_name
- MolClass ID
- 40098
- InChIKey
- HPRRSGUVFUNSCJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2oc(cc2(CSCc1cc(C(=O)O)c(C)o1))C(=O)O
- Standard InChI
- InChI=1S/C14H14O6S/c1-7-9(3-12(20-7)14(17)18)5-21-6-10-4-11(13(15)16)8(2)19-10/h3-4H,5-6H2,1-2H3,(H,15,16)(H,17,18)
- Stored Murcko scaffold
- o1ccc(c1)CSCc2occc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.173
- 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 · 7975811