Molecule card · MolClass #34813
22414525
22414525: 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
- 22414525Antifungal Pump Inhibitors · compound_name22414525Mitochondrial Fusion · compound_name
- MolClass ID
- 34813
- InChIKey
- YKBLRCBZCRPIPT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C(=O)OC)c2C(=O)N(C)C(=O)N(C)c2(n1)
- Standard InChI
- InChI=1S/C12H13N3O5/c1-14-9-8(10(16)15(2)12(14)18)6(11(17)20-4)5-7(13-9)19-3/h5H,1-4H3
- 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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.82
- 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 · 22414525
Mitochondrial Fusion
Dataset #19 · 22414525