Molecule card · MolClass #25856
26657786
26657786: 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
- 26657786Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25856
- InChIKey
- WWWGLKAMMZTBJU-SCSAIBSYSA-N
- Canonical SMILES
- CC1Cc2c(O)c(O)cc(O)c2(C(=O)O1)
- Standard InChI
- InChI=1S/C10H10O5/c1-4-2-5-8(10(14)15-4)6(11)3-7(12)9(5)13/h3-4,11-13H,2H2,1H3/t4-/m1/s1
- Stored Murcko scaffold
- O1[CH]c2ccccc2CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.207
- 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 · 26657786