Structure of molecule 37437

Molecule card · MolClass #37437

17512516

17512516: 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
17512516Mitochondrial Fusion · compound_name
MolClass ID
37437
InChIKey
SJMLXYUCAUKWLY-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCCCN2C(=O)c1c(ccs1)N=C2SCC3=CC(=O)N4C=C(C=CC4(=N3))Cl
Standard InChI
InChI=1S/C20H17ClN4O4S2/c21-12-4-5-15-22-13(9-16(26)25(15)10-12)11-31-20-23-14-6-8-30-18(14)19(29)24(20)7-2-1-3-17(27)28/h4-6,8-10H,1-3,7,11H2,(H,27,28)
Stored Murcko scaffold
n1cc2sccc2nc1SCC=3N=C4C=CC=CN4[CH]C3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
156.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
476.959 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.969
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 · 17512516