Molecule card · MolClass #27941
4240868
4240868: 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
- 4240868Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27941
- InChIKey
- YQIXRQJASAHXOL-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nonc1c2noc(n2)c3ccc(o3)Br
- Standard InChI
- InChI=1S/C8H4BrN5O3/c9-4-2-1-3(15-4)8-11-7(14-16-8)5-6(10)13-17-12-5/h1-2H,(H2,10,13)
- Stored Murcko scaffold
- n1onc(c1)-c2noc(n2)-c3occc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.053 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.02
- 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 · 4240868