Molecule card · MolClass #41125
14740176
14740176: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14740176Mitochondrial Fusion · compound_name
- MolClass ID
- 41125
- InChIKey
- KAENIIMPQYWELD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)NC(=O)C(C(N)=O)C12(CCCC1)
- Standard InChI
- InChI=1S/C14H20N2O4/c1-3-20-13(19)9-8(2)16-12(18)10(11(15)17)14(9)6-4-5-7-14/h10H,3-7H2,1-2H3,(H2,15,17)(H,16,18)
- Stored Murcko scaffold
- C1=CC2(C[CH]N1)CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.581
- 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.
Mitochondrial Fusion
Dataset #19 · 14740176