Molecule card · MolClass #32676
57261340
57261340: 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
- 57261340Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32676
- InChIKey
- PNCNOXNHJPZNTE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)C1=Cc3cccc(c3(OC1N2CCOCC2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H20N2O5/c1-11(2)15(20)13-10-12-4-3-5-14(19(21)22)16(12)24-17(13)18-6-8-23-9-7-18/h3-5,10-11,17H,6-9H2,1-2H3
- Stored Murcko scaffold
- O1CCN(CC1)C2Oc3ccccc3C=C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.86
- 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 · 57261340