Structure of molecule 46341

Molecule card · MolClass #46341

14719080

14719080: 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
14719080Mitochondrial Fusion · compound_name
MolClass ID
46341
InChIKey
XXVQQNOXIJIQAP-KLCRIKRISA-N
Canonical SMILES
Cc1nn(C)c(C)c1(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)
Standard InChI
InChI=1S/C14H11F13N4O/c1-5-7(6(2)31(3)30-5)4-28-29-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4H,1-3H3,(H,29,32)/b28-4+
Stored Murcko scaffold
n1ccc[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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
59.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
498.243 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.291
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 · 14719080