Molecule card · MolClass #35519
24836085
24836085: 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
- 24836085Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35519
- InChIKey
- GGKKBFUFDAXMQC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc2OCCOc2(c1))Nc3cccc(c3)S(=O)(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C21H22N2O8S/c24-20(14-31-21(25)15-4-5-18-19(12-15)30-11-10-29-18)22-16-2-1-3-17(13-16)32(26,27)23-6-8-28-9-7-23/h1-5,12-13H,6-11,14H2,(H,22,24)
- Stored Murcko scaffold
- O([CH]c1ccc2OCCOc2c1)C[CH]Nc3cccc(SN4CCOCC4)c3
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
- 8
- 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
- 128.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.736
- 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 · 24836085