Molecule card · MolClass #33964
56422262
56422262: 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
- 56422262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33964
- InChIKey
- PSYAWPGUJZUZNT-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)N2CC(CC2(=O))C(=O)OCc4nc(O)c3c(ccs3)n4
- Standard InChI
- InChI=1S/C20H19N3O4S/c1-2-12-3-5-14(6-4-12)23-10-13(9-17(23)24)20(26)27-11-16-21-15-7-8-28-18(15)19(25)22-16/h3-8,13H,2,9-11H2,1H3,(H,21,22,25)
- Stored Murcko scaffold
- n1cc2sccc2nc1CO[CH]C3C[CH]N(c4ccccc4)C3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.362
- 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 · 56422262