Molecule card · MolClass #28840
4242886
4242886: 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
- 4242886Antifungal Pump Inhibitors · compound_name4242886Mitochondrial Fusion · compound_name
- MolClass ID
- 28840
- InChIKey
- AIAYUASEXGBUST-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=O)C=C(O)C=1C(=O)N(C)C(=O)N(C)C=12
- Standard InChI
- InChI=1S/C11H13N3O4/c1-4-14-7(16)5-6(15)8-9(14)12(2)11(18)13(3)10(8)17/h5,15H,4H2,1-3H3
- Stored Murcko scaffold
- n1cnc2ncccc2c1
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
- 7
- 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
- 81.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.476
- 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 · 4242886
Mitochondrial Fusion
Dataset #19 · 4242886