Structure of molecule 46342

Molecule card · MolClass #46342

17511369

17511369: 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
17511369Mitochondrial Fusion · compound_name
MolClass ID
46342
InChIKey
LLGXDNBBUQAQNN-ZHZULCJRSA-N
Canonical SMILES
COc1cc(ccc1(OCCC(C)C))C=C3C(=O)N2N=C(C(=O)N=C2S3)c4ccccc4
Standard InChI
InChI=1S/C24H23N3O4S/c1-15(2)11-12-31-18-10-9-16(13-19(18)30-3)14-20-23(29)27-24(32-20)25-22(28)21(26-27)17-7-5-4-6-8-17/h4-10,13-15H,11-12H2,1-3H3/b20-14-
Stored Murcko scaffold
N=1[CH]C(=NN2[CH]C(SC12)=Cc3ccccc3)c4ccccc4

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
105.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.524 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.28
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 · 17511369