Molecule card · MolClass #32921
22407393
22407393: 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
- 22407393Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32921
- InChIKey
- UGWCZROVQJHDFH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4ccc(NC(=O)c3cc2c(C)nn(c1ccccc1Cl)c2s3)s4
- Standard InChI
- InChI=1S/C20H16ClN3O3S2/c1-3-27-20(26)15-8-9-17(28-15)22-18(25)16-10-12-11(2)23-24(19(12)29-16)14-7-5-4-6-13(14)21/h4-10H,3H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1cc2cc(sc2n1-c3ccccc3)[CH]Nc4sccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.945 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.678
- 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 · 22407393