Molecule card · MolClass #33774
49725092
49725092: 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
- 49725092Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33774
- InChIKey
- GKOGNZQWVDIHBE-CNHKJKLMSA-N
- Canonical SMILES
- Cc1cc(c(C)c(c1)[N+](=O)[O-])c3ccc(C=Nn2cnnc2)o3
- Standard InChI
- InChI=1S/C15H13N5O3/c1-10-5-13(11(2)14(6-10)20(21)22)15-4-3-12(23-15)7-18-19-8-16-17-9-19/h3-9H,1-2H3/b18-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2oc(cc2)-c3ccccc3)c1
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
- 99.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.185
- 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 · 49725092