Molecule card · MolClass #28031
17388269
17388269: 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
- 17388269Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28031
- InChIKey
- PKCIVCICLRDWFO-KEBDBYFISA-N
- Canonical SMILES
- Oc4c(C=NNc1nnnn1c3cccc2ccccc23)cc(cc4Br)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H12BrN7O3/c19-15-9-13(26(28)29)8-12(17(15)27)10-20-21-18-22-23-24-25(18)16-7-3-5-11-4-1-2-6-14(11)16/h1-10,27H,(H,21,22,24)/b20-10+
- Stored Murcko scaffold
- n1nc(NN=Cc2ccccc2)n(n1)-c3cccc4ccccc43
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.137
- 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 · 17388269