Molecule card · MolClass #35124
17433983
17433983: 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
- 17433983Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35124
- InChIKey
- CFNGWFMBOLNLDZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)c1ccc(cc1)COC(=O)c2cccc(c2)c3nnc(o3)c4ccccc4
- Standard InChI
- InChI=1S/C26H22N2O5/c1-17(2)32-26(30)20-13-11-18(12-14-20)16-31-25(29)22-10-6-9-21(15-22)24-28-27-23(33-24)19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)-c3cccc([CH]OCc4ccccc4)c3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.31
- 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 · 17433983