Molecule card · MolClass #28882
24820771
24820771: 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
- 24820771Antifungal Pump Inhibitors · compound_name24820771Mitochondrial Fusion · compound_name
- MolClass ID
- 28882
- InChIKey
- UWWGZGFIVKNSPJ-UHFFFAOYSA-N
- Canonical SMILES
- NC3=NC(=O)C1(COC(OC1)c2cccnc2)S3
- Standard InChI
- InChI=1S/C11H11N3O3S/c12-10-14-9(15)11(18-10)5-16-8(17-6-11)7-2-1-3-13-4-7/h1-4,8H,5-6H2,(H2,12,14,15)
- Stored Murcko scaffold
- n1cccc(c1)C2OCC3(SC=N[CH]3)CO2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.704
- 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 · 24820771
Mitochondrial Fusion
Dataset #19 · 24820771