Molecule card · MolClass #31685
26729373
26729373: 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
- 26729373Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31685
- InChIKey
- BGPYQTNEMOPXHC-RRIKXJNJSA-N
- Canonical SMILES
- COC(O)=C3CSCC3(=Nc2ccccc2(NC(=O)c1ccccc1(C(=O)O)))
- Standard InChI
- InChI=1S/C20H18N2O5S/c1-27-20(26)14-10-28-11-17(14)21-15-8-4-5-9-16(15)22-18(23)12-6-2-3-7-13(12)19(24)25/h2-9,26H,10-11H2,1H3,(H,22,23)(H,24,25)/b20-14+,21-17-
- Stored Murcko scaffold
- N(c1ccccc1N[CH]c2ccccc2)=C3[CH]CSC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.674
- 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 · 26729373