Molecule card · MolClass #43092

17411131

17411131: 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: 17411131Mitochondrial Fusion · compound_name
MolClass ID: 43092
InChIKey: JMAHTVTXAYNCGY-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)OCc2c(Oc1cccc(c1)C(F)(F)F)n(C)nc2C(F)(F)F
Standard InChI: InChI=1S/C16H14F6N2O3/c1-3-12(25)26-8-11-13(16(20,21)22)23-24(2)14(11)27-10-6-4-5-9(7-10)15(17,18)19/h4-7H,3,8H2,1-2H3
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.

17411040#41411
24822349#42197
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.512; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17411131