Molecule card · MolClass #29806
24819454
24819454: 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
- 24819454Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29806
- InChIKey
- ZGZRAQAAQOZGJF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(c1)NC(=O)c2csnn2
- Standard InChI
- InChI=1S/C10H10N4OS/c1-6-3-7(2)11-9(4-6)12-10(15)8-5-16-14-13-8/h3-5H,1-2H3,(H,11,12,15)
- Stored Murcko scaffold
- n1nc(cs1)[CH]Nc2ncccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.934
- 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 · 24819454