Structure of molecule 35906

Molecule card · MolClass #35906

14729539

14729539: 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
14729539Mitochondrial Fusion · compound_name
MolClass ID
35906
InChIKey
MVUSQLSVOSMZFA-UHFFFAOYSA-N
Canonical SMILES
CCCCn1cc[n+](c1)C=3C(=O)c4ccccc4(C(=O)C=3([N-]S(=O)(=O)c2ccc(cc2)Br))
Standard InChI
InChI=1S/C23H20BrN3O4S/c1-2-3-12-26-13-14-27(15-26)21-20(22(28)18-6-4-5-7-19(18)23(21)29)25-32(30,31)17-10-8-16(24)9-11-17/h4-11,13-15H,2-3,12H2,1H3
Stored Murcko scaffold
[N-](Sc1ccccc1)c2cc3ccccc3cc2-[n+]4cc[nH]c4

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
85.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
514.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.699
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 · 14729539