Molecule card · MolClass #26681
56422869
56422869: 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
- 56422869Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26681
- InChIKey
- WDIQXKYUSINZME-RBUKOAKNSA-N
- Canonical SMILES
- C[N+]5(C)(CCc1cc6OCOc6(cc1C5(C4OC(=O)c3c4(ccc2OCOc23))))
- Standard InChI
- InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1
- Stored Murcko scaffold
- O1[CH]c2c3OCOc3ccc2C1C4c5cc6OCOc6cc5CC[NH2+]4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.316
- 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 · 56422869