Molecule card · MolClass #35260
14740823
14740823: 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
- 14740823Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35260
- InChIKey
- GWJBAXKKLVJGRR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c3c(COC(=O)c1ccccc1)nc2ccccc2[n+]3([O-])
- Standard InChI
- InChI=1S/C18H14N2O4/c1-12(21)17-15(11-24-18(22)13-7-3-2-4-8-13)19-14-9-5-6-10-16(14)20(17)23/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH+]cc1CO[CH]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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.657
- 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 · 14740823