Molecule card · MolClass #34584
24831785
24831785: 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
- 24831785Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34584
- InChIKey
- WFNPWWJXOGVHFL-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc2C(=O)N(Cc1ccccc1)C(=Nc2s3)SC4CCOC4(=O)
- Standard InChI
- InChI=1S/C19H18N2O3S2/c1-2-13-10-14-16(25-13)20-19(26-15-8-9-24-18(15)23)21(17(14)22)11-12-6-4-3-5-7-12/h3-7,10,15H,2,8-9,11H2,1H3
- Stored Murcko scaffold
- N=1c2sccc2[CH]N(C1SC3[CH]OCC3)Cc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.521
- 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 · 24831785