Structure of molecule 44366

Molecule card · MolClass #44366

7974452

7974452: 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
7974452Mitochondrial Fusion · compound_name
MolClass ID
44366
InChIKey
NYJRVHSLOMBXHM-UHFFFAOYSA-N
Canonical SMILES
Cc1c(C)[n+]([O-])c(c(C)[n+]1([O-]))c2ccc(F)cc2
Standard InChI
InChI=1S/C13H13FN2O2/c1-8-9(2)16(18)13(10(3)15(8)17)11-4-6-12(14)7-5-11/h4-7H,1-3H3
Stored Murcko scaffold
c1ccc(cc1)-c2c[nH+]cc[nH+]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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
53.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.253 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.783
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 · 7974452