Molecule card · MolClass #30797
49815754
49815754: 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
- 49815754Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30797
- InChIKey
- BEAIGCCLKYBELH-BZSJEYESSA-N
- Canonical SMILES
- CCC(C)C2COCCS(=O)(=O)N2(Cc1ccc(C)cc1)
- Standard InChI
- InChI=1S/C16H25NO3S/c1-4-14(3)16-12-20-9-10-21(18,19)17(16)11-15-7-5-13(2)6-8-15/h5-8,14,16H,4,9-12H2,1-3H3/t14?,16-/m1/s1
- Stored Murcko scaffold
- O1CCSN(Cc2ccccc2)CC1
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.
- 49714353#29624
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.023
- 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 · 49815754