Molecule card · MolClass #44169
4258702
4258702: 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
- 4258702Mitochondrial Fusion · compound_name
- MolClass ID
- 44169
- InChIKey
- OMOPLUHUKHTSKG-UHFFFAOYSA-N
- Canonical SMILES
- CC3CC(C)(C)N5C(=O)C2(C(C#N)=C(N)Oc1cc(O)ccc12)c4c(C)ccc3c45
- Standard InChI
- InChI=1S/C24H23N3O3/c1-12-5-7-15-13(2)10-23(3,4)27-20(15)19(12)24(22(27)29)16-8-6-14(28)9-18(16)30-21(26)17(24)11-25/h5-9,13,28H,10,26H2,1-4H3
- Stored Murcko scaffold
- O1C=CC2([CH]N3c4c(cccc42)CCC3)c5ccccc15
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.
- 14723401#43216
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.827
- 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 · 4258702