Structure of molecule 49232

Molecule card · MolClass #49232

24815618

24815618: 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
24815618Mitochondrial Fusion · compound_name
MolClass ID
49232
InChIKey
DEUQYVNLSFSZKP-UHFFFAOYSA-N
Canonical SMILES
Cc2ccc3nc(N(CCCN(C)C)C(=O)c1ccc(Br)s1)sc3(c2)
Standard InChI
InChI=1S/C18H20BrN3OS2/c1-12-5-6-13-15(11-12)25-18(20-13)22(10-4-9-21(2)3)17(23)14-7-8-16(19)24-14/h5-8,11H,4,9-10H2,1-3H3
Stored Murcko scaffold
[N]([CH]c1sccc1)c2nc3ccccc3s2

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
4
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
92.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
438.407 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.177
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 · 24815618