Molecule card · MolClass #32492
17388386
17388386: 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
- 17388386Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32492
- InChIKey
- OJIZETYPMBEBQK-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1c4ccccc4(C(O)=C1C(c2ccccc2)C=3[N+](=O)[O-])
- Standard InChI
- InChI=1S/C19H14N2O3/c1-11-18(21(23)24)15(12-7-3-2-4-8-12)16-17(20-11)13-9-5-6-10-14(13)19(16)22/h2-10,15,22H,1H3
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)C3=Cc4ccccc4C13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.858
- 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 · 17388386