Molecule card · MolClass #33358
26660256
26660256: 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
- 26660256Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33358
- InChIKey
- HDGGIVSPFARNQE-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(N)=Nc1ccccc1C2(=O)
- Standard InChI
- InChI=1S/C9H9N3O/c1-12-8(13)6-4-2-3-5-7(6)11-9(12)10/h2-5H,1H3,(H2,10,11)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 175.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.514
- 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 · 26660256