Molecule card · MolClass #29540
22401931
22401931: 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
- 22401931Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29540
- InChIKey
- ZJKGXVNHVGUIQH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=1CC(OCC)=C(NC(=O)C=1(O))c2ccccc2
- Standard InChI
- InChI=1S/C17H19NO5/c1-3-22-13-10-12(17(21)23-4-2)15(19)16(20)18-14(13)11-8-6-5-7-9-11/h5-9,19H,3-4,10H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)C2=CCC=C[CH]N2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.835
- 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 · 22401931