Molecule card · MolClass #30795
857550
857550: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 857550Antifungal Pump Inhibitors · compound_name857550Mitochondrial Fusion · compound_name
- MolClass ID
- 30795
- InChIKey
- WZJZSFMMIYUIQQ-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC3(CC2CCS(=O)(=O)C=12)(C(=O)OC(C)(C)OC3(=O))
- Standard InChI
- InChI=1S/C14H18O6S/c1-8-6-14(7-9-4-5-21(17,18)10(8)9)11(15)19-13(2,3)20-12(14)16/h9H,4-7H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C2([CH]OC1)CC=C3SCCC3C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.659
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 857550
Mitochondrial Fusion
Dataset #19 · 857550