Molecule card · MolClass #32931
24800169
24800169: 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
- 24800169Antifungal Pump Inhibitors · compound_name24800169Mitochondrial Fusion · compound_name
- MolClass ID
- 32931
- InChIKey
- OSNPYAUZUAPUKR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c4ccc(c3nnc(CCC(=O)N(C)Cc1cnc2ccccn12)o3)s4
- Standard InChI
- InChI=1S/C20H19N5O3S/c1-13(26)15-6-7-16(29-15)20-23-22-18(28-20)8-9-19(27)24(2)12-14-11-21-17-5-3-4-10-25(14)17/h3-7,10-11H,8-9,12H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1-c2sccc2)CC[CH][N]Cc3cnc4ccccn43
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.38
- 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 · 24800169
Mitochondrial Fusion
Dataset #19 · 24800169