Molecule card · MolClass #40772

14741172

14741172: 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: 14741172Mitochondrial Fusion · compound_name
MolClass ID: 40772
InChIKey: PJKMBJVXWCXJEX-UHFFFAOYSA-N
Canonical SMILES: CCCC3C4C(=O)N(c1ccc(cc1)OC)C(=O)C4(ON3(c2ccccc2))
Standard InChI: InChI=1S/C21H22N2O4/c1-3-7-17-18-19(27-23(17)15-8-5-4-6-9-15)21(25)22(20(18)24)14-10-12-16(26-2)13-11-14/h4-6,8-13,17-19H,3,7H2,1-2H3
Stored Murcko scaffold: O1N(c2ccccc2)CC3[CH]N([CH]C13)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.

26667159#33375
860424#39393
14741173#43105

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3; 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 · 14741172