Molecule card · MolClass #31458
49674553
49674553: 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
- 49674553Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31458
- InChIKey
- ZIXMSXABTQBSQX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)SC(=O)CC1NS(=O)(=O)OC2CCCCC12
- Standard InChI
- InChI=1S/C13H23NO4S2/c1-13(2,3)19-12(15)8-10-9-6-4-5-7-11(9)18-20(16,17)14-10/h9-11,14H,4-8H2,1-3H3
- Stored Murcko scaffold
- O1SNCC2CCCCC12
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.
- 49675237#26559
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.788
- 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 · 49674553