Molecule card · MolClass #29832
847722
847722: 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
- 847722Antifungal Pump Inhibitors · compound_name847722Mitochondrial Fusion · compound_name
- MolClass ID
- 29832
- InChIKey
- WHCSNRIQIZUBKL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CCn1nnc(n1)c2cccs2
- Standard InChI
- InChI=1S/C9H10N4O2S/c1-15-8(14)4-5-13-11-9(10-12-13)7-3-2-6-16-7/h2-3,6H,4-5H2,1H3
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.201
- 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 · 847722
Mitochondrial Fusion
Dataset #19 · 847722