Molecule card · MolClass #35464
863568
863568: 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
- 863568Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35464
- InChIKey
- UXOPLOGRXQONJV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4ccc(c2noc(n2)c3ccccc3(OC))c(n4)OC
- Standard InChI
- InChI=1S/C22H19N3O4/c1-26-15-10-8-14(9-11-15)18-13-12-17(21(23-18)28-3)20-24-22(29-25-20)16-6-4-5-7-19(16)27-2/h4-13H,1-3H3
- Stored Murcko scaffold
- n1oc(nc1-c2cnc(cc2)-c3ccccc3)-c4ccccc4
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
- 79.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.354
- 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 · 863568