Molecule card · MolClass #27088
26725075
26725075: 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
- 26725075Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27088
- InChIKey
- HKIKAXXIWJHWLY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)CC2=CC(=O)c3c(C)cc(O)c(C1OC(CO)C(O)C(O)C1(O))c3(O2)
- Standard InChI
- InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3
- Stored Murcko scaffold
- O1C=C[CH]c2cccc(c12)C3OCCCC3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.388
- 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 · 26725075