Molecule card · MolClass #27039
26659985
26659985: 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
- 26659985Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27039
- InChIKey
- UBXBYJOZMIDJMT-KGVSQERTSA-N
- Canonical SMILES
- NC(=NN=Cc1ccc(o1)Br)c2nonc2(N)
- Standard InChI
- InChI=1S/C8H7BrN6O2/c9-5-2-1-4(16-5)3-12-13-7(10)6-8(11)15-17-14-6/h1-3H,(H2,10,13)(H2,11,15)/b12-3+
- Stored Murcko scaffold
- N(N=Cc1occc1)=Cc2nonc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.084 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.16
- 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 · 26659985