Molecule card · MolClass #29464
14729751
14729751: 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
- 14729751Antifungal Pump Inhibitors · compound_name14729751Mitochondrial Fusion · compound_name
- MolClass ID
- 29464
- InChIKey
- UASZOFQPEKXTOU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC2CCS(=O)(=O)c1c2(ccs1))c3ccccc3
- Standard InChI
- InChI=1S/C14H12O4S2/c15-13(10-4-2-1-3-5-10)18-12-7-9-20(16,17)14-11(12)6-8-19-14/h1-6,8,12H,7,9H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2c3ccsc3SCC2
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
- 4
- 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
- 97.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.588
- 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 · 14729751
Mitochondrial Fusion
Dataset #19 · 14729751