Molecule card · MolClass #29920
4248489
4248489: 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
- 4248489Antifungal Pump Inhibitors · compound_name4248489Mitochondrial Fusion · compound_name
- MolClass ID
- 29920
- InChIKey
- LLCPNZYFFOFVIT-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(OC(=O)N(c1cccnc1)C2(C)(O))
- Standard InChI
- InChI=1S/C11H14N2O3/c1-10(2)11(3,15)13(9(14)16-10)8-5-4-6-12-7-8/h4-7,15H,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)N2[CH]OCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.886
- 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 · 4248489
Mitochondrial Fusion
Dataset #19 · 4248489