Molecule card · MolClass #33803
850519
850519: 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
- 850519Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33803
- InChIKey
- KCJYQYRMWMIIPG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)N3CCSC3(c2ccc(N)cc2)
- Standard InChI
- InChI=1S/C16H18N2O3S2/c1-21-14-6-8-15(9-7-14)23(19,20)18-10-11-22-16(18)12-2-4-13(17)5-3-12/h2-9,16H,10-11,17H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CCSC2c3ccccc3
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.
- 3236242#10534
- 648993#11072
- 646735#11254
- 851828#52460
- [O-][N+](=O)c1cccc(c1)C1SCCN1S(=O)(=O)c1ccccc1#152435
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.424
- 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 · 850519