Molecule card · MolClass #29918
24784767
24784767: 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
- 24784767Antifungal Pump Inhibitors · compound_name24784767Mitochondrial Fusion · compound_name
- MolClass ID
- 29918
- InChIKey
- TYOOLEOCWDOHQL-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)n1nc(nc1(N))c2ccco2
- Standard InChI
- InChI=1S/C8H10N4O3S/c1-2-16(13,14)12-8(9)10-7(11-12)6-4-3-5-15-6/h3-5H,2H2,1H3,(H2,9,10,11)
- Stored Murcko scaffold
- n1c[nH]nc1-c2occc2
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.189
- 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 · 24784767
Mitochondrial Fusion
Dataset #19 · 24784767