Molecule card · MolClass #51081

17410391

17410391: 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: 17410391Mitochondrial Fusion · compound_name
MolClass ID: 51081
InChIKey: UJEFZKJJQQWHML-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc1nc(cc(n1)C(F)(F)F)Oc2cccc(c2Cl)Cl
Standard InChI: InChI=1S/C14H12Cl2F3N3O/c1-7(2)20-13-21-10(14(17,18)19)6-11(22-13)23-9-5-3-4-8(15)12(9)16/h3-7H,1-2H3,(H,20,21,22)
Stored Murcko scaffold: n1cnc(Oc2ccccc2)cc1

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.

630125-99-4#3502
1908815#16288
1545-0140#24503
47195280#27156
47194117#29921
24804559#29934
24808525#32556
4263665#33629
17432063#47988
24814273#48416

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: 47.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.166 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.453; 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 · 17410391