Molecule card · MolClass #47753
857875
857875: 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
- 857875Mitochondrial Fusion · compound_name
- MolClass ID
- 47753
- InChIKey
- LTDATRBWIRCBDX-SNVBAGLBSA-N
- Canonical SMILES
- CC1=CC(=O)OC(C)=C1C(=O)NC2CCCCNC2(=O)
- Standard InChI
- InChI=1S/C14H18N2O4/c1-8-7-11(17)20-9(2)12(8)14(19)16-10-5-3-4-6-15-13(10)18/h7,10H,3-6H2,1-2H3,(H,15,18)(H,16,19)/t10-/m1/s1
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]NC2[CH]NCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.937
- 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 · 857875