Molecule card · MolClass #40392

24821268

24821268: 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: 24821268Mitochondrial Fusion · compound_name
MolClass ID: 40392
InChIKey: KDJOLMKDVMYETN-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)n2nc(cc2(n1))c3c(ccs3)n4c(C)ccc4(C)
Standard InChI: InChI=1S/C17H16N4OS/c1-10-8-16(22)21-15(18-10)9-13(19-21)17-14(6-7-23-17)20-11(2)4-5-12(20)3/h4-9,22H,1-3H3
Stored Murcko scaffold: n1cccn2nc(cc12)-c3sccc3-n4cccc4

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.

1128388#14957
17410009#25821
17403011#36582
17410188#36846
17410026#39382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 83.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.56; 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 · 24821268