Molecule card · MolClass #26247
26660482
26660482: 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
- 26660482Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26247
- InChIKey
- PXVAZGIIJFOOEH-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nnc(CC[N+](C)(C)C)n1
- Standard InChI
- InChI=1S/C7H16N5/c1-11-9-7(8-10-11)5-6-12(2,3)4/h5-6H2,1-4H3/q+1
- Stored Murcko scaffold
- n1n[nH]nc1
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
- 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
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.056
- 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 · 26660482