Molecule card · MolClass #26224
56324195
56324195: 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
- 56324195Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26224
- InChIKey
- WWMQSNWZYMIALE-UZFWHCTISA-N
- Canonical SMILES
- CC(O)CCC(C)OC1(OC2CC(O)C(C)OC2(O1))c3ccccc3
- Standard InChI
- InChI=1S/C19H28O6/c1-12(20)9-10-13(2)23-19(15-7-5-4-6-8-15)24-17-11-16(21)14(3)22-18(17)25-19/h4-8,12-14,16-18,20-21H,9-11H2,1-3H3/t12-,13-,14?,16-,17-,18-,19+/m1/s1
- Stored Murcko scaffold
- O1CCCC2OC(OC12)c3ccccc3
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
- 77.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.088
- 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 · 56324195