Structure of molecule 46340

Molecule card · MolClass #46340

17511464

17511464: 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
17511464Mitochondrial Fusion · compound_name
MolClass ID
46340
InChIKey
YBGIWLJHDIGCOK-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(C)c4c(c1)C5=C(C(C)(C)N4(C(=O)CN2C(=O)c3ccccc3(C2(=O))))SSC5=S
Standard InChI
InChI=1S/C24H20N2O3S3/c1-12-9-13(2)19-16(10-12)18-20(31-32-23(18)30)24(3,4)26(19)17(27)11-25-21(28)14-7-5-6-8-15(14)22(25)29/h5-10H,11H2,1-4H3
Stored Murcko scaffold
S1SC2=C([CH]1)c3ccccc3N([CH]Cn4cc5ccccc5c4)C2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
140.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
480.626 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.476
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 · 17511464