Structure of molecule 35682

Molecule card · MolClass #35682

24816158

24816158: 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
24816158Mitochondrial Fusion · compound_name
MolClass ID
35682
InChIKey
CHGVSESNVMZAQB-UHFFFAOYSA-N
Canonical SMILES
OC3(C[N+](c1ccc(cc1)Cl)=C2N3(CCCS2))(c4cccs4)
Standard InChI
InChI=1S/C16H16ClN2OS2/c17-12-4-6-13(7-5-12)18-11-16(20,14-3-1-9-21-14)19-8-2-10-22-15(18)19/h1,3-7,9,20H,2,8,10-11H2/q+1
Stored Murcko scaffold
s1cccc1C2N3C(SCCC3)=[N+](c4ccccc4)C2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
80.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.897 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.272
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 · 24816158