Structure of molecule 38442

Molecule card · MolClass #38442

24801918

24801918: 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
24801918Mitochondrial Fusion · compound_name
MolClass ID
38442
InChIKey
HVTGWLSYXUIULO-UHFFFAOYSA-M
Canonical SMILES
CCN(CC)N=Nc1ccc(cc1)S(=O)(=O)N2CCSC2(C(=O)[O-])
Standard InChI
InChI=1S/C14H20N4O4S2/c1-3-17(4-2)16-15-11-5-7-12(8-6-11)24(21,22)18-9-10-23-13(18)14(19)20/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20)/p-1
Stored Murcko scaffold
S(c1ccccc1)N2CSCC2

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
8
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
139.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.511
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 · 24801918