Molecule card · MolClass #36582

17403011

17403011: 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: 17403011Mitochondrial Fusion · compound_name
MolClass ID: 36582
InChIKey: AJYZMDVFIADAED-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n2nc(cc2(n1))c3c(ccs3)n4c(C)ccc4(C)
Standard InChI: InChI=1S/C18H18N4S/c1-11-9-14(4)22-17(19-11)10-15(20-22)18-16(7-8-23-18)21-12(2)5-6-13(21)3/h5-10H,1-4H3
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
17410188#36846
17410026#39382
24821268#40392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.553; 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 · 17403011