Molecule card · MolClass #33502
26671415
26671415: 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
- 26671415Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33502
- InChIKey
- OZVLEANSBXZUIY-UHFFFAOYSA-N
- Canonical SMILES
- Oc3[nH]c1ccc(cc1c3(N=Nc2nn[nH]n2))Br
- Standard InChI
- InChI=1S/C9H4BrN7O/c10-4-1-2-6-5(3-4)7(8(18)11-6)12-13-9-14-16-17-15-9/h1-3H,(H,11,12,18)
- Stored Murcko scaffold
- n1nc(N=Nc2c[nH]c3ccccc23)n[nH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.094 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.172
- 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 · 26671415