Molecule card · MolClass #30835
24821253
24821253: 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
- 24821253Antifungal Pump Inhibitors · compound_name24821253Mitochondrial Fusion · compound_name
- MolClass ID
- 30835
- InChIKey
- XBIKPYJXJHDWIE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCC2(C)(CN(c1ccccc1)N(C(C)=O)C2(=O))
- Standard InChI
- InChI=1S/C15H18N2O4/c1-11(18)17-14(20)15(3,10-21-12(2)19)9-16(17)13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]CCN1c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.772
- 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 · 24821253
Mitochondrial Fusion
Dataset #19 · 24821253