Molecule card · MolClass #30746
24809866
24809866: 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
- 24809866Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30746
- InChIKey
- PUQNPNSSJGZZIS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC2C(=O)NC(=O)S2
- Standard InChI
- InChI=1S/C10H10N2O2S/c1-6-3-2-4-7(5-6)11-9-8(13)12-10(14)15-9/h2-5,9,11H,1H3,(H,12,13,14)
- Stored Murcko scaffold
- S1[CH]N[CH]C1Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.562
- 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 · 24809866