Molecule card · MolClass #32420
26732511
26732511: 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
- 26732511Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32420
- InChIKey
- HYULRUZIPDKWDT-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc(NC(=O)c1cccs1)c3OC(=CC(=O)c23)c4ccccc4Cl
- Standard InChI
- InChI=1S/C20H12ClNO4S/c21-12-5-2-1-4-11(12)16-10-15(24)18-14(23)8-7-13(19(18)26-16)22-20(25)17-6-3-9-27-17/h1-10,23H,(H,22,25)
- Stored Murcko scaffold
- O1C(=C[CH]c2cccc(N[CH]c3sccc3)c12)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.881
- 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 · 26732511