Molecule card · MolClass #33678
26728529
26728529: 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
- 26728529Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33678
- InChIKey
- HUQQEZAXNGJWGK-UHFFFAOYSA-N
- Canonical SMILES
- CN(NC2OC(=O)c1ccccc12)c3ccc(cc3[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C15H12ClN3O4/c1-18(12-7-6-9(16)8-13(12)19(21)22)17-14-10-4-2-3-5-11(10)15(20)23-14/h2-8,14,17H,1H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1NNc3ccccc3
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
- 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
- 84.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.745
- 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 · 26728529