Molecule card · MolClass #34242
49816482
49816482: 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
- 49816482Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34242
- InChIKey
- IRYYUQGTFQPTRT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)Br)Nc2ccc(cc2)C(=O)Nc3ccccc3(C(=O)O)
- Standard InChI
- InChI=1S/C22H17BrN2O5/c23-15-7-11-17(12-8-15)30-13-20(26)24-16-9-5-14(6-10-16)21(27)25-19-4-2-1-3-18(19)22(28)29/h1-12H,13H2,(H,24,26)(H,25,27)(H,28,29)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]Nc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.488
- 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 · 49816482