Molecule card · MolClass #51546

14737229

14737229: 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: 14737229Mitochondrial Fusion · compound_name
MolClass ID: 51546
InChIKey: YVTGRYLRQNYGED-UHFFFAOYSA-N
Canonical SMILES: COc2c(F)c(F)c(C(=O)O)c(Nc1ccccc1(C))c2(F)
Standard InChI: InChI=1S/C15H12F3NO3/c1-7-5-3-4-6-8(7)19-13-9(15(20)21)10(16)11(17)14(22-2)12(13)18/h3-6,19H,1-2H3,(H,20,21)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.256 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.902; 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 · 14737229