Molecule card · MolClass #32194
47195643
47195643: 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
- 47195643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32194
- InChIKey
- LZAKASPXZJOSAG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)c3nnnn3(c2ccc(N)cc2)
- Standard InChI
- InChI=1S/C13H12N6/c14-10-3-1-9(2-4-10)13-16-17-18-19(13)12-7-5-11(15)6-8-12/h1-8H,14-15H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)-c3ccccc3
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
- 5
- 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
- 95.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.095
- 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 · 47195643