Structure of molecule 39362

Molecule card · MolClass #39362

22404540

22404540: 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
22404540Mitochondrial Fusion · compound_name
MolClass ID
39362
InChIKey
ZQNUNQRGOJDGNG-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)N2C(O)=CC(=O)N=C2SCC(=O)Nc3ccc5CCc4cccc3c45
Standard InChI
InChI=1S/C25H21N3O3S/c1-15-5-10-18(11-6-15)28-23(31)13-21(29)27-25(28)32-14-22(30)26-20-12-9-17-8-7-16-3-2-4-19(20)24(16)17/h2-6,9-13,31H,7-8,14H2,1H3,(H,26,30)
Stored Murcko scaffold
N=1[CH]C=CN(C1SC[CH]Nc2ccc3c4c2cccc4CC3)c5ccccc5

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
107.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.52 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.543
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 · 22404540