Molecule card · MolClass #26329
16953308
16953308: 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
- 16953308Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26329
- InChIKey
- OKAFFSMYYKLSPP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2=NNC(C(O)C(O)C(O)CO)S2
- Standard InChI
- InChI=1S/C13H18N2O4S/c1-7-2-4-8(5-3-7)12-14-15-13(20-12)11(19)10(18)9(17)6-16/h2-5,9-11,13,15-19H,6H2,1H3
- Stored Murcko scaffold
- N=1NCSC1c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.846
- 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 · 16953308