Molecule card · MolClass #28543
17510382
17510382: 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
- 17510382Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28543
- InChIKey
- YBHUUSIZEVQSMN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(=O)c1cn(c2ccccc12)C3OCC(OC(C)=O)C(OC(C)=O)C3(OC(C)=O)
- Standard InChI
- InChI=1S/C23H25NO10/c1-5-30-23(29)19(28)16-10-24(17-9-7-6-8-15(16)17)22-21(34-14(4)27)20(33-13(3)26)18(11-31-22)32-12(2)25/h6-10,18,20-22H,5,11H2,1-4H3
- Stored Murcko scaffold
- O1CCCCC1n2ccc3ccccc32
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.348
- 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 · 17510382