Molecule card · MolClass #25634
26728606
26728606: 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
- 26728606Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25634
- InChIKey
- DRGHTHUUQDIWBL-VZUCSPMQSA-N
- Canonical SMILES
- CC(Cc1nnn(n1)c2cc(C)on2)=NO
- Standard InChI
- InChI=1S/C8H10N6O2/c1-5(11-15)3-7-9-13-14(10-7)8-4-6(2)16-12-8/h4,15H,3H2,1-2H3/b11-5+
- Stored Murcko scaffold
- n1nn(nc1)-c2nocc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.122
- 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 · 26728606