Molecule card · MolClass #33606
49674552
49674552: 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
- 49674552Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33606
- InChIKey
- SAKNGEBUOGYFFY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC2NS(=O)(=O)OCC2(Cc1ccccc1)
- Standard InChI
- InChI=1S/C13H17NO3S/c1-2-6-13-12(10-17-18(15,16)14-13)9-11-7-4-3-5-8-11/h2-5,7-8,12-14H,1,6,9-10H2
- Stored Murcko scaffold
- O1SNCC(C1)Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.37
- 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 · 49674552