Molecule card · MolClass #34909
22404095
22404095: 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
- 22404095Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34909
- InChIKey
- ZJOFKIUCCJDDNA-UDERVNPKSA-N
- Canonical SMILES
- O=C(NCc1ccco1)C(=CC=Cc2ccccc2)NC(=O)c3ccc(o3)Br
- Standard InChI
- InChI=1S/C21H17BrN2O4/c22-19-12-11-18(28-19)21(26)24-17(10-4-8-15-6-2-1-3-7-15)20(25)23-14-16-9-5-13-27-16/h1-13H,14H2,(H,23,25)(H,24,26)/b8-4-,17-10-
- Stored Murcko scaffold
- o1cccc1[CH]NC(=CC=Cc2ccccc2)[CH]NCc3occc3
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
- 84.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.393
- 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 · 22404095