Molecule card · MolClass #26366
26727534
26727534: 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
- 26727534Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26366
- InChIKey
- NMSRFNSHCMSSLQ-LHHJGKSTSA-N
- Canonical SMILES
- CNC(=O)ON=Cc1nn(cc1Br)C(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C11H15BrN4O3/c1-11(2,3)9(17)16-6-7(12)8(15-16)5-14-19-10(18)13-4/h5-6H,1-4H3,(H,13,18)/b14-5+
- Stored Murcko scaffold
- [N]1N=CC=C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.821
- 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 · 26727534