Molecule card · MolClass #25705
14726526
14726526: 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
- 14726526Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25705
- InChIKey
- CPXHNWKHOFNPDO-UHFFFAOYSA-N
- Canonical SMILES
- CC=2N=C1C(=O)N(C)C(=O)N=C1N(C)N=2
- Standard InChI
- InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
- Stored Murcko scaffold
- n1cnc2NN=CN=c2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.741
- 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 · 14726526