Molecule card · MolClass #35028
17508709
17508709: 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
- 17508709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35028
- InChIKey
- QKIHVIAMMLKKLA-LFYBBSHMSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(cc1)Br)c2ccc(cc2)NC(=O)c3ccco3
- Standard InChI
- InChI=1S/C20H14BrNO3/c21-16-8-3-14(4-9-16)5-12-18(23)15-6-10-17(11-7-15)22-20(24)19-2-1-13-25-19/h1-13H,(H,22,24)/b12-5+
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccc([CH]C=Cc3ccccc3)cc2
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
- 3
- 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
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.317
- 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 · 17508709