Molecule card · MolClass #28115
49669805
49669805: 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
- 49669805Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28115
- InChIKey
- NLTRULBTOUWPBN-XBXARRHUSA-N
- Canonical SMILES
- CC2=NOC(=O)C2(=Cc1ccc(O)c(c1)Br)
- Standard InChI
- InChI=1S/C11H8BrNO3/c1-6-8(11(15)16-13-6)4-7-2-3-10(14)9(12)5-7/h2-5,14H,1H3/b8-4+
- Stored Murcko scaffold
- N=1O[CH]C(C1)=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.09 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.884
- 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 · 49669805