Structure of molecule 46357

Molecule card · MolClass #46357

24832403

24832403: 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
24832403Mitochondrial Fusion · compound_name
MolClass ID
46357
InChIKey
IZOCLEMWJOKOSQ-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1)NC(=O)COn3nnc2ccc(cc23)S(=O)(=O)N4CCOCC4
Standard InChI
InChI=1S/C20H23N5O6S/c1-2-30-16-5-3-15(4-6-16)21-20(26)14-31-25-19-13-17(7-8-18(19)22-23-25)32(27,28)24-9-11-29-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,21,26)
Stored Murcko scaffold
n1nn(OC[CH]Nc2ccccc2)c3cc(SN4CCOCC4)ccc13

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
133.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
461.493 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.873
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 · 24832403