Molecule card · MolClass #33552
49680495
49680495: 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
- 49680495Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33552
- InChIKey
- TYDAEZBOGSMPIC-MDWZMJQESA-N
- Canonical SMILES
- NC(=O)NN=C1CCS(=O)(=O)c2ccc(F)cc12
- Standard InChI
- InChI=1S/C10H10FN3O3S/c11-6-1-2-9-7(5-6)8(13-14-10(12)15)3-4-18(9,16)17/h1-2,5H,3-4H2,(H3,12,14,15)/b13-8+
- Stored Murcko scaffold
- S1c2ccccc2[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.817
- 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 · 49680495