Molecule card · MolClass #27680
26729010
26729010: 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
- 26729010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27680
- InChIKey
- XSMATDCSCZNOFK-PCAMWSOBSA-N
- Canonical SMILES
- CCOC(=O)C(C=Nc1ccc(nc1)Oc2cncc(c2)Cl)=C(O)OCC
- Standard InChI
- InChI=1S/C18H18ClN3O5/c1-3-25-17(23)15(18(24)26-4-2)11-21-13-5-6-16(22-9-13)27-14-7-12(19)8-20-10-14/h5-11,23H,3-4H2,1-2H3/b17-15+,21-11+
- Stored Murcko scaffold
- n1cccc(Oc2ncccc2)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 103.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.806 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.048
- 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 · 26729010