Molecule card · MolClass #28735
56322590
56322590: 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
- 56322590Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28735
- InChIKey
- WMWQDJRSYPBRDH-LTFPLMDUSA-N
- Canonical SMILES
- COc4ccc3c(CCC1C3(CCC2(C)(C(CC12)C(C)=O)))c4
- Standard InChI
- InChI=1S/C20H26O2/c1-12(21)18-11-19-17-6-4-13-10-14(22-3)5-7-15(13)16(17)8-9-20(18,19)2/h5,7,10,16-19H,4,6,8-9,11H2,1-3H3/t16-,17-,18-,19+,20-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3C2CCC4CCC43
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.175
- 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 · 56322590