Molecule card · MolClass #31898
22403723
22403723: 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
- 22403723Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31898
- InChIKey
- JJHDRHXSVLFRGA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC=2C=NN(Cc1ccccc1)C(=O)C=2SCc3ccccc3
- Standard InChI
- InChI=1S/C20H20N2O2S/c1-2-24-18-13-21-22(14-16-9-5-3-6-10-16)20(23)19(18)25-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3
- Stored Murcko scaffold
- N1=CC=C(SCc2ccccc2)[CH]N1Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.713
- 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 · 22403723