Molecule card · MolClass #41411

17411040

17411040: 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: 17411040Mitochondrial Fusion · compound_name
MolClass ID: 41411
InChIKey: UIHRDKIMJWTPQB-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCc2c(Oc1ccccc1)n(C)nc2C(F)(F)F
Standard InChI: InChI=1S/C14H13F3N2O3/c1-9(20)21-8-11-12(14(15,16)17)18-19(2)13(11)22-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
Stored Murcko scaffold: n1ccc(Oc2ccccc2)[nH]1

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.

24822349#42197
17411131#43092
17409978#43274
17411021#43881
24817718#45560
17402970#46191

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.26 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.334; 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 · 17411040