Molecule card · MolClass #35439
4243827
4243827: 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
- 4243827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35439
- InChIKey
- WPFPJXRCRJKPOC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)COc2nsnc2N3CCCCC3
- Standard InChI
- InChI=1S/C16H20N4O3S/c1-22-13-7-5-12(6-8-13)17-14(21)11-23-16-15(18-24-19-16)20-9-3-2-4-10-20/h5-8H,2-4,9-11H2,1H3,(H,17,21)
- Stored Murcko scaffold
- n1snc(c1OC[CH]Nc2ccccc2)N3CCCCC3
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
- 104.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.952
- 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 · 4243827