Molecule card · MolClass #34891
22405888
22405888: 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
- 22405888Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34891
- InChIKey
- UCXRYSYMEGEUDL-ATVHPVEESA-N
- Canonical SMILES
- CCCCc1ccc(cc1)c2csc(n2)C(C#N)=Cc3ccco3
- Standard InChI
- InChI=1S/C20H18N2OS/c1-2-3-5-15-7-9-16(10-8-15)19-14-24-20(22-19)17(13-21)12-18-6-4-11-23-18/h4,6-12,14H,2-3,5H2,1H3/b17-12-
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C=Cc3occc3
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.
- 1945466#17722
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.083
- 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 · 22405888