Molecule card · MolClass #37330

14737425

14737425: 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: 14737425Mitochondrial Fusion · compound_name
MolClass ID: 37330
InChIKey: JEDIBJWOEOQXHT-UHFFFAOYSA-N
Canonical SMILES: CCCc1nn(c2CCCC(=O)c12)c3cc(ccc3(OC))Cl
Standard InChI: InChI=1S/C17H19ClN2O2/c1-3-5-12-17-13(6-4-7-15(17)21)20(19-12)14-10-11(18)8-9-16(14)22-2/h8-10H,3-7H2,1-2H3
Stored Murcko scaffold: n1cc2[CH]CCCc2n1-c3ccccc3

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.

14729011#33865
14737872#36193
14737871#36794
861822#41053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.799 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.855; 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 · 14737425