Molecule card · MolClass #25600
857540
857540: 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
- 857540Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25600
- InChIKey
- BZTRWQGMBNALOZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)CC(C)(C)[n+]1cn(C)nn1
- Standard InChI
- InChI=1S/C8H15N4O/c1-7(13)5-8(2,3)12-6-11(4)9-10-12/h6H,5H2,1-4H3/q+1
- Stored Murcko scaffold
- n1n[nH+]c[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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 183.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.192
- 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 · 857540