Molecule card · MolClass #29405
51089728
51089728: 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
- 51089728Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29405
- InChIKey
- GLEYGSAHYUAKOX-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)n3c(Cc1cccs1)nc2ccccc23
- Standard InChI
- InChI=1S/C14H14N2O2S2/c1-2-20(17,18)16-13-8-4-3-7-12(13)15-14(16)10-11-6-5-9-19-11/h3-9H,2,10H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Cc3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.4
- 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 · 51089728