Molecule card · MolClass #34502
26728487
26728487: 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
- 26728487Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34502
- InChIKey
- AMJBBICRWVVVKR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CNS(=O)(=O)c2ccc(C(=O)OC)n2(C)
- Standard InChI
- InChI=1S/C15H18N2O5S/c1-17-13(15(18)22-3)8-9-14(17)23(19,20)16-10-11-4-6-12(21-2)7-5-11/h4-9,16H,10H2,1-3H3
- Stored Murcko scaffold
- S(NCc1ccccc1)c2ccc[nH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 26728487