Molecule card · MolClass #28003
26726967
26726967: 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
- 26726967Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28003
- InChIKey
- NWLFNAWEZZVKGJ-GIJQJNRQSA-N
- Canonical SMILES
- COc1ccc(cc1)N=CC3=C(O)c2c(C)c(C)sc2N(C)S3(=O)(=O)
- Standard InChI
- InChI=1S/C17H18N2O4S2/c1-10-11(2)24-17-15(10)16(20)14(25(21,22)19(17)3)9-18-12-5-7-13(23-4)8-6-12/h5-9,20H,1-4H3/b18-9+
- Stored Murcko scaffold
- N(=CC=1SNc2sccc2C1)c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.483
- 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 · 26726967