Molecule card · MolClass #34789
22416372
22416372: 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
- 22416372Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34789
- InChIKey
- WBYSBLWOYOWNTM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccc(cc1)Br)N2CCN(CC2)c3ccccn3
- Standard InChI
- InChI=1S/C17H18BrN3O/c18-15-6-4-14(5-7-15)13-17(22)21-11-9-20(10-12-21)16-3-1-2-8-19-16/h1-8H,9-13H2
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.586
- 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 · 22416372