Molecule card · MolClass #34305
49719783
49719783: 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
- 49719783Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34305
- InChIKey
- SQYCZNSWAUEYEH-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnc(c1)S(=O)(=O)Nc2cccc(c2)SC
- Standard InChI
- InChI=1S/C11H13N3O2S2/c1-14-7-11(12-8-14)18(15,16)13-9-4-3-5-10(6-9)17-2/h3-8,13H,1-2H3
- Stored Murcko scaffold
- n1c[nH]cc1SNc2ccccc2
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.
- 4242541#52194
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
- 97.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.025
- 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 · 49719783