Molecule card · MolClass #26332
26664635
26664635: 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
- 26664635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26332
- InChIKey
- OJLLAPUQDDHCIY-UHFFFAOYSA-N
- Canonical SMILES
- CNC(N1C=NC(N)=N1)=S
- Standard InChI
- InChI=1S/C4H7N5S/c1-6-4(10)9-2-7-3(5)8-9/h2H,1H3,(H2,5,8)(H,6,10)
- Stored Murcko scaffold
- [N]1N=CN=C1
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.
- 24824351#30869
- 24819839#39070
- Nc1ncn(n1)C(O)=O#152028
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 157.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.571
- 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 · 26664635