Structure of molecule 40696

Molecule card · MolClass #40696

4252023

4252023: 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
4252023Mitochondrial Fusion · compound_name
MolClass ID
40696
InChIKey
UNXTZWLUJRPIOV-UHFFFAOYSA-N
Canonical SMILES
O=C2C(=CN=C1N2(CCS1))C(=O)N(c3ccccc3)C4CCCCC4
Standard InChI
InChI=1S/C19H21N3O2S/c23-17-16(13-20-19-21(17)11-12-25-19)18(24)22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1,3-4,7-8,13,15H,2,5-6,9-12H2
Stored Murcko scaffold
N=1C=C([CH]N2C1SCC2)[CH]N(c3ccccc3)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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
78.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.508
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 · 4252023