Molecule card · MolClass #29751
24820285
24820285: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24820285Antifungal Pump Inhibitors · compound_name24820285Mitochondrial Fusion · compound_name
- MolClass ID
- 29751
- InChIKey
- WDOAZFWCCYKHLM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1CSC(C)(C)C(=O)N1
- Standard InChI
- InChI=1S/C8H13NO3S/c1-8(2)7(11)9-5(4-13-8)6(10)12-3/h5H,4H2,1-3H3,(H,9,11)
- Stored Murcko scaffold
- S1C[CH]NCC1
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.
- 24821869#37734
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.243
- 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 · 24820285
Mitochondrial Fusion
Dataset #19 · 24820285