Molecule card · MolClass #29745
26728398
26728398: 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
- 26728398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29745
- InChIKey
- DXPLWFGQDWWDJV-DANQACSOSA-N
- Canonical SMILES
- CCOC(=O)C(C=Nc1cc(ccc1n2cccc2)OC)=C(O)OCC
- Standard InChI
- InChI=1S/C19H22N2O5/c1-4-25-18(22)15(19(23)26-5-2)13-20-16-12-14(24-3)8-9-17(16)21-10-6-7-11-21/h6-13,22H,4-5H2,1-3H3/b18-15+,20-13+
- Stored Murcko scaffold
- c1ccc(cc1)-n2cccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.303
- 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 · 26728398