Molecule card · MolClass #32723
24782066
24782066: 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
- 24782066Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32723
- InChIKey
- OKXJTZDKUALSNI-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(C)N(C)Cc2nc(oc2(C))c3ccoc3
- Standard InChI
- InChI=1S/C19H22N2O3/c1-13(15-6-5-7-17(10-15)22-4)21(3)11-18-14(2)24-19(20-18)16-8-9-23-12-16/h5-10,12-13H,11H2,1-4H3
- Stored Murcko scaffold
- n1c(occ1CNCc2ccccc2)-c3cocc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.872
- 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 · 24782066