Structure of molecule 43131

Molecule card · MolClass #43131

24798397

24798397: 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
24798397Mitochondrial Fusion · compound_name
MolClass ID
43131
InChIKey
ZFEMJXCMKOJBLJ-UHFFFAOYSA-N
Canonical SMILES
O=C(NCC2OCCc1ccccc12)c4cc(COc3c(F)cccc3(F))on4
Standard InChI
InChI=1S/C21H18F2N2O4/c22-16-6-3-7-17(23)20(16)28-12-14-10-18(25-29-14)21(26)24-11-19-15-5-2-1-4-13(15)8-9-27-19/h1-7,10,19H,8-9,11-12H2,(H,24,26)
Stored Murcko scaffold
n1oc(cc1[CH]NCC2OCCc3ccccc32)COc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
73.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.493
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 · 24798397