Molecule card · MolClass #33786
3713661
3713661: 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
- 3713661Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33786
- InChIKey
- HOOUNZPUCSJEPP-ZCXUNETKSA-N
- Canonical SMILES
- C=CCN2C(CC(=O)OC)=CSC2(=Nc1ccc(cc1)C(C)=O)
- Standard InChI
- InChI=1S/C17H18N2O3S/c1-4-9-19-15(10-16(21)22-3)11-23-17(19)18-14-7-5-13(6-8-14)12(2)20/h4-8,11H,1,9-10H2,2-3H3/b18-17-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC=CN2
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.
- 22406991#32621
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.05
- 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 · 3713661