Molecule card · MolClass #47839

14736249

14736249: 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: 14736249Mitochondrial Fusion · compound_name
MolClass ID: 47839
InChIKey: UKCSBMUWCSUAGT-UHFFFAOYSA-N
Canonical SMILES: CCCCN(C)Cc1c(C)nc2ccc(C)cc2(c1(O))
Standard InChI: InChI=1S/C17H24N2O/c1-5-6-9-19(4)11-15-13(3)18-16-8-7-12(2)10-14(16)17(15)20/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,20)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.572; 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 · 14736249