Molecule card · MolClass #33427
26659751
26659751: 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
- 26659751Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33427
- InChIKey
- BFKHPDPSYGZJLE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(N)c1cc(cnc1s2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H9N3O4S/c1-2-17-10(14)8-7(11)6-3-5(13(15)16)4-12-9(6)18-8/h3-4H,2,11H2,1H3
- Stored Murcko scaffold
- n1cccc2ccsc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.447
- 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 · 26659751