Molecule card · MolClass #34199
49668508
49668508: 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
- 49668508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34199
- InChIKey
- OSXRCPIOIUBQQX-UHFFFAOYSA-N
- Canonical SMILES
- COC(CN(C)C(=O)c2ccc(CS(=O)(=O)c1ccccc1(C))o2)OC
- Standard InChI
- InChI=1S/C18H23NO6S/c1-13-7-5-6-8-16(13)26(21,22)12-14-9-10-15(25-14)18(20)19(2)11-17(23-3)24-4/h5-10,17H,11-12H2,1-4H3
- Stored Murcko scaffold
- o1cccc1CSc2ccccc2
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.
- ZINC11951914#23549
- 14733162#45957
- 4249782#47372
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.265
- 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 · 49668508