Structure of molecule 46659

Molecule card · MolClass #46659

17510477

17510477: 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
17510477Mitochondrial Fusion · compound_name
MolClass ID
46659
InChIKey
LKYBEVBENAHVPX-ZVBGSRNCSA-N
Canonical SMILES
CC2(C)(OC3OC(C(=O)NN=Cc1ccccc1(F))C4OC(C)(C)OC4(C3(O2)))
Standard InChI
InChI=1S/C19H23FN2O6/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(23)22-21-9-10-7-5-6-8-11(10)20/h5-9,12-15,17H,1-4H3,(H,22,23)/b21-9+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]C2OC3OCOC3C4OCOC24

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
87.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.946
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 · 17510477