Molecule card · MolClass #25598
24830285
24830285: 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
- 24830285Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25598
- InChIKey
- DOQHANASDOULKX-UHFFFAOYSA-N
- Canonical SMILES
- [N-]=[N+]=NCc1cn2cccnc2(n1)
- Standard InChI
- InChI=1S/C7H6N6/c8-12-10-4-6-5-13-3-1-2-9-7(13)11-6/h1-3,5H,4H2
- Stored Murcko scaffold
- n1cccn2ccnc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 174.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.036
- 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 · 24830285