Molecule card · MolClass #33137
47201332
47201332: 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
- 47201332Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33137
- InChIKey
- ZYQFWYWHNJCNLX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N=C3C(=O)Nc2ccc(C)c(c23)Br
- Standard InChI
- InChI=1S/C16H13BrN2O2/c1-9-3-8-12-13(14(9)17)15(16(20)19-12)18-10-4-6-11(21-2)7-5-10/h3-8H,1-2H3,(H,18,19,20)
- Stored Murcko scaffold
- N(c1ccccc1)=C2[CH]Nc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 47201332