Molecule card · MolClass #34730
26664514
26664514: 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
- 26664514Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34730
- InChIKey
- OLBILFPLIQNULT-ONEGZZNKSA-N
- Canonical SMILES
- COc3ccc4nccc(C=Cc1ccnc2ccc(cc12)OC)c4(c3)
- Standard InChI
- InChI=1S/C22H18N2O2/c1-25-17-5-7-21-19(13-17)15(9-11-23-21)3-4-16-10-12-24-22-8-6-18(26-2)14-20(16)22/h3-14H,1-2H3/b4-3+
- Stored Murcko scaffold
- n1ccc(C=Cc2ccnc3ccccc32)c4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.692
- 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 · 26664514