Structure of molecule 44100

Molecule card · MolClass #44100

24819409

24819409: 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
24819409Mitochondrial Fusion · compound_name
MolClass ID
44100
InChIKey
QXXFYAVFYIHEBC-UHFFFAOYSA-N
Canonical SMILES
OCC1=CC(=O)C(O)=C(O1)C(Nc2cccc(c2)C(F)(F)F)c3ccccn3
Standard InChI
InChI=1S/C19H15F3N2O4/c20-19(21,22)11-4-3-5-12(8-11)24-16(14-6-1-2-7-23-14)18-17(27)15(26)9-13(10-25)28-18/h1-9,16,24-25,27H,10H2
Stored Murcko scaffold
n1ccccc1C(Nc2ccccc2)C=3OC=C[CH]C3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
91.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.329 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.573
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 · 24819409