Molecule card · MolClass #34349
49676069
49676069: 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
- 49676069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34349
- InChIKey
- OIFCMKUWSUUZAQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)c1ccc(cc1)C(=O)OC2CCOC2(=O)
- Standard InChI
- InChI=1S/C13H15NO6S/c1-14(2)21(17,18)10-5-3-9(4-6-10)12(15)20-11-7-8-19-13(11)16/h3-6,11H,7-8H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C(O[CH]c2ccccc2)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.
- 22408005#45928
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1
- 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 · 49676069