Molecule card · MolClass #35118
17434144
17434144: 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
- 17434144Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35118
- InChIKey
- PZEQQXWOZXGRGT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)COc3ccc4C(C)=C(Cc2ccccc2)C(=O)Oc4(c3)
- Standard InChI
- InChI=1S/C26H22O5/c1-17-22-12-11-21(30-16-24(27)19-9-6-10-20(14-19)29-2)15-25(22)31-26(28)23(17)13-18-7-4-3-5-8-18/h3-12,14-15H,13,16H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccc(OC[CH]c3ccccc3)cc12)Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.067
- 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 · 17434144