Molecule card · MolClass #25492
26665025
26665025: 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
- 26665025Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25492
- InChIKey
- QHGMOEAFLAPJQX-UHFFFAOYSA-N
- Canonical SMILES
- N#CC12(CNCC2(CN=N1))
- Standard InChI
- InChI=1S/C6H8N4/c7-3-6-4-8-1-5(6)2-9-10-6/h5,8H,1-2,4H2
- Stored Murcko scaffold
- N1=NC2CNCC2C1
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
- 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
- 60.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 136.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.449
- 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 · 26665025