Molecule card · MolClass #26974
56463574
56463574: 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
- 56463574Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26974
- InChIKey
- TYQCGQRIZGCHNB-JLAZNSOCSA-N
- Canonical SMILES
- OCC(O)C1OC(O)=C(O)C1(=O)
- Standard InChI
- InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
- Stored Murcko scaffold
- O1C=C[CH]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.
- 19322-27-1#3776
- 134-03-2#6472
- 137-66-6#6490
- 22404696#28976
- 22407085#36244
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 176.124 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.066
- 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 · 56463574