Molecule card · MolClass #37950

24803021

24803021: 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: 24803021Mitochondrial Fusion · compound_name
MolClass ID: 37950
InChIKey: LBMVFGRSRGURMJ-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(C1CCC2(C)(C(=O)N(CC(=O)O)C1(=O)))
Standard InChI: InChI=1S/C12H17NO4/c1-11(2)7-4-5-12(11,3)10(17)13(9(7)16)6-8(14)15/h7H,4-6H2,1-3H3,(H,14,15)
Stored Murcko scaffold: [N]1[CH]C2CCC([CH]1)C2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.268 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.693; 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 · 24803021