Molecule card · MolClass #26894
24810582
24810582: 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
- 24810582Antifungal Pump Inhibitors · compound_name24810582Mitochondrial Fusion · compound_name
- MolClass ID
- 26894
- InChIKey
- DEJMBFMJNPPLDP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)NNC1=CC(=O)CC(C)(C)C1
- Standard InChI
- InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-14-9-6-10(16)8-13(4,5)7-9/h6,14H,7-8H2,1-5H3,(H,15,17)
- Stored Murcko scaffold
- C1=CCCC[CH]1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.802
- 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 · 24810582
Mitochondrial Fusion
Dataset #19 · 24810582