Molecule card · MolClass #33562
859799
859799: 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
- 859799Antifungal Pump Inhibitors · compound_name859799Mitochondrial Fusion · compound_name
- MolClass ID
- 33562
- InChIKey
- UKTWOSAHVBWMEA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN(c1ccccc1)C2C(=O)NC(=O)S2
- Standard InChI
- InChI=1S/C11H10N2O4S/c14-8(15)6-13(7-4-2-1-3-5-7)10-9(16)12-11(17)18-10/h1-5,10H,6H2,(H,14,15)(H,12,16,17)
- Stored Murcko scaffold
- S1[CH]N[CH]C1Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.525
- 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 · 859799
Mitochondrial Fusion
Dataset #19 · 859799