Molecule card · MolClass #37091

17412038

17412038: 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: 17412038Mitochondrial Fusion · compound_name
MolClass ID: 37091
InChIKey: OWSXQQAOXOHXIA-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)NNC1CC(=O)N(C1(=O))c2ccccc2(F)
Standard InChI: InChI=1S/C15H18FN3O4/c1-15(2,3)23-14(22)18-17-10-8-12(20)19(13(10)21)11-7-5-4-6-9(11)16/h4-7,10,17H,8H2,1-3H3,(H,18,22)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC[CH]2

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.

27746-63-0#2676
6943-00-6#3057
24096-53-5#4678
15386-58-0#4999
112368-27-1#6891
866015#44272
842445#44291
4255022#45812
7974649#48385

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.049; 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 · 17412038