Molecule card · MolClass #27003
56322660
56322660: 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
- 56322660Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27003
- InChIKey
- YWJXCIXBAKGUKZ-KRGNRWPNSA-N
- Canonical SMILES
- COc2c(O)cc3C(=O)OC1C(O)C(O)C(CO)OC1c3(c2(O))
- Standard InChI
- InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13?/m1/s1
- Stored Murcko scaffold
- O1[CH]c2ccccc2C3OCCCC13
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.937
- 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 · 56322660