Molecule card · MolClass #30241
26726003
26726003: 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
- 26726003Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30241
- InChIKey
- QKPASNLWYLQWLD-SQKGQWCESA-N
- Canonical SMILES
- OC(C=Cc1ccccc1)=CC2=Nc3ccc(cc3(OC2(=O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H12N2O5/c21-14(8-6-12-4-2-1-3-5-12)11-16-18(22)25-17-10-13(20(23)24)7-9-15(17)19-16/h1-11,21H/b8-6+,14-11-
- Stored Murcko scaffold
- N1=C([CH]Oc2ccccc12)C=CC=Cc3ccccc3
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
- 3
- 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
- 102.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.129
- 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 · 26726003