Molecule card · MolClass #34942
22401062
22401062: 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
- 22401062Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34942
- InChIKey
- YRGKXDKHWPNKHK-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(cc4(CSC3=Nc1cc(ccc1C(=O)N3(Cc2ccccc2))C(=O)O))C(C)=O
- Standard InChI
- InChI=1S/C26H22N2O5S/c1-16(29)18-9-11-23(33-2)20(12-18)15-34-26-27-22-13-19(25(31)32)8-10-21(22)24(30)28(26)14-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,31,32)
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)N([CH]c3ccccc13)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.
- 17406903#51129
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.153
- 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 · 22401062