Molecule card · MolClass #33247
848382
848382: 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
- 848382Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33247
- InChIKey
- NWIDFNCGAHZMPM-FPLPWBNLSA-N
- Canonical SMILES
- CN=C1N(C)C(=O)CC(C(=O)O)S1
- Standard InChI
- InChI=1S/C7H10N2O3S/c1-8-7-9(2)5(10)3-4(13-7)6(11)12/h4H,3H2,1-2H3,(H,11,12)/b8-7-
- Stored Murcko scaffold
- [N]1[CH]SCC[CH]1
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.
- 850847#46371
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.781
- 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 · 848382