Molecule card · MolClass #32011
85149154
85149154: 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
- 85149154Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32011
- InChIKey
- XIUVHOSBSDYXRG-UVTAEQIVSA-N
- Canonical SMILES
- COc3c4CC(Oc4(cc2OC(COC1OC(CO)C(O)C(O)C1(O))=CC(=O)c23))C(C)(C)O
- Standard InChI
- InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
- Stored Murcko scaffold
- O1c2cc3OCCc3cc2[CH]C=C1COC4OCCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.349
- 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 · 85149154