Molecule card · MolClass #42551
16953720
16953720: 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
- 16953720Mitochondrial Fusion · compound_name
- MolClass ID
- 42551
- InChIKey
- LWJXJACGXDEQFU-BENRWUELSA-N
- Canonical SMILES
- COC(=O)C1C(=O)C(C(=O)CC1(C)(C))=C(C)N2CCCC2
- Standard InChI
- InChI=1S/C16H23NO4/c1-10(17-7-5-6-8-17)12-11(18)9-16(2,3)13(14(12)19)15(20)21-4/h13H,5-9H2,1-4H3/b12-10-
- Stored Murcko scaffold
- C(=C1[CH]CCC[CH]1)N2CCCC2
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
- 5
- 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
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.814
- 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 · 16953720