Molecule card · MolClass #33185
3717592
3717592: 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
- 3717592Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33185
- InChIKey
- XZWOCGWDDOZWDV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C(=O)OC2=C(C)OC=CC2(=O)
- Standard InChI
- InChI=1S/C15H14O6/c1-9-14(11(16)6-7-20-9)21-15(17)10-4-5-12(18-2)13(8-10)19-3/h4-8H,1-3H3
- Stored Murcko scaffold
- O1C=C[CH]C(O[CH]c2ccccc2)=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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.948
- 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 · 3717592