Molecule card · MolClass #25611
26729659
26729659: 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
- 26729659Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25611
- InChIKey
- RDAXINPINGNXNG-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN(C)C=1C(=O)C(=O)C=1N(C)N2
- Standard InChI
- InChI=1S/C8H10N4O2/c1-4-9-11(2)5-6(12(3)10-4)8(14)7(5)13/h1-3H3,(H,9,10)
- Stored Murcko scaffold
- n1c[nH][nH]c2[CH][CH]c2[nH]1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 72.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.887
- 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 · 26729659