Molecule card · MolClass #28509
14718759
14718759: 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
- 14718759Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28509
- InChIKey
- JWZYAVSBSVLARJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccc3nnc(c1ccc(cc1)Br)n3(n2)
- Standard InChI
- InChI=1S/C13H11BrN4O/c1-2-19-12-8-7-11-15-16-13(18(11)17-12)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3ncccc13
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
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.157 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.759
- 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 · 14718759