Molecule card · MolClass #44291

842445

842445: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 842445Mitochondrial Fusion · compound_name
MolClass ID: 44291
InChIKey: JOXSOTGKAHNBPE-UHFFFAOYSA-N
Canonical SMILES: CCC2(C)(CC(=O)N(c1ccc(C(=O)O)c(O)c1)C2(=O))
Standard InChI: InChI=1S/C14H15NO5/c1-3-14(2)7-11(17)15(13(14)20)8-4-5-9(12(18)19)10(16)6-8/h4-6,16H,3,7H2,1-2H3,(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC[CH]2

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.

27746-63-0#2676
6943-00-6#3057
24096-53-5#4678
15386-58-0#4999
112368-27-1#6891
17412038#37091
866015#44272
4255022#45812
7974649#48385

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: 94.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.439; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 842445