Structure of molecule 40469

Molecule card · MolClass #40469

4241908

4241908: 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
4241908Mitochondrial Fusion · compound_name
MolClass ID
40469
InChIKey
NOKZOWIHXSBURB-UHFFFAOYSA-N
Canonical SMILES
CCOC2(NC(=O)N(Cc1ccc(cc1)OC)C2(=O))C(F)(F)F
Standard InChI
InChI=1S/C14H15F3N2O4/c1-3-23-13(14(15,16)17)11(20)19(12(21)18-13)8-9-4-6-10(22-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,18,21)
Stored Murcko scaffold
c1ccc(cc1)CN2[CH]NC[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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
67.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.276 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.463
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 · 4241908