Molecule card · MolClass #28666
51090288
51090288: 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
- 51090288Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28666
- InChIKey
- WJJZQSCOTJYYSP-INIZCTEOSA-N
- Canonical SMILES
- COc3cc2CCC(NC(C)=O)c1cc(O)ccc1c2c(OC)c3(OC)
- Standard InChI
- InChI=1S/C20H23NO5/c1-11(22)21-16-8-5-12-9-17(24-2)19(25-3)20(26-4)18(12)14-7-6-13(23)10-15(14)16/h6-7,9-10,16,23H,5,8H2,1-4H3,(H,21,22)/t16-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)-c3ccccc3CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.738
- 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 · 51090288