Molecule card · MolClass #25923
22404974
22404974: 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
- 22404974Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25923
- InChIKey
- OJONFUYEVNZGMS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)C=2c3cccn3(CC[N+]=2(C))
- Standard InChI
- InChI=1S/C16H19N2O2/c1-17-9-10-18-8-4-5-14(18)16(17)13-7-6-12(19-2)11-15(13)20-3/h4-8,11H,9-10H2,1-3H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C2=[NH+]CCn3cccc23
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.799
- 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 · 22404974