Molecule card · MolClass #45116

843894

843894: 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: 843894Mitochondrial Fusion · compound_name
MolClass ID: 45116
InChIKey: CQIZASIYJPTXSH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N4CCN2C(=O)C4(CCCC(=O)c1cc(ccc12)C3CCCCC3)
Standard InChI: InChI=1S/C22H28N2O3/c1-15(25)23-12-13-24-19-11-10-17(16-6-3-2-4-7-16)14-18(19)21(26)9-5-8-20(23)22(24)27/h10-11,14,16,20H,2-9,12-13H2,1H3
Stored Murcko scaffold: [N]1CCN2[CH]C1CCC[CH]c3cc(ccc32)C4CCCCC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.61; 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 · 843894