Molecule card · MolClass #34475
47202287
47202287: 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
- 47202287Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34475
- InChIKey
- ITUUYQNPIXQNBS-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CC(=O)Nc1ccc(cc1)NC(=O)c2ccc(cc2)Br)cc3(OC)
- Standard InChI
- InChI=1S/C23H21BrN2O4/c1-29-20-12-3-15(13-21(20)30-2)14-22(27)25-18-8-10-19(11-9-18)26-23(28)16-4-6-17(24)7-5-16/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc(cc2)N[CH]Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.136
- 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 · 47202287