Molecule card · MolClass #27325
49646970
49646970: 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
- 49646970Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27325
- InChIKey
- AUQWYMCHCXUVHQ-UHFFFAOYSA-N
- Canonical SMILES
- OC1c3cc(ccc3(N=C2CCCN12))Br
- Standard InChI
- InChI=1S/C11H11BrN2O/c12-7-3-4-9-8(6-7)11(15)14-5-1-2-10(14)13-9/h3-4,6,11,15H,1-2,5H2
- Stored Murcko scaffold
- N=1c2ccccc2CN3C1CCC3
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.
- 49646157#33892
- Cl.C1CN2Cc3ccccc3N=C2C1#156057
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.122 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.308
- 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 · 49646970