Molecule card · MolClass #32028
26665030
26665030: 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
- 26665030Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32028
- InChIKey
- WEIQEAJLUPRJTB-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc3nc(nc(c1ccccc1)n23)c4ccccc4
- Standard InChI
- InChI=1S/C17H13N5/c1-12-20-21-17-19-15(13-8-4-2-5-9-13)18-16(22(12)17)14-10-6-3-7-11-14/h2-11H,1H3
- Stored Murcko scaffold
- n1nc2nc(nc(-c3ccccc3)n2c1)-c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.198
- 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 · 26665030