Molecule card · MolClass #37681

22400490

22400490: 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: 22400490Mitochondrial Fusion · compound_name
MolClass ID: 37681
InChIKey: UPMYLUSDBROLEO-UHFFFAOYSA-N
Canonical SMILES: CCCCCCSc2nnc1nc(O)cc(N)n12
Standard InChI: InChI=1S/C11H17N5OS/c1-2-3-4-5-6-18-11-15-14-10-13-9(17)7-8(12)16(10)11/h7H,2-6,12H2,1H3,(H,13,14,17)
Stored Murcko scaffold: n1nc2ncccn2c1

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.

1940685#14723
863878#26237
14746450#28292
26665801#28669
851268#29444
4257186#36140
849737#36508
7966675#36663
3714223#39556
14726567#40242
24808044#40602
7967011#41888
4264742#42134
847713#44596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.142; 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 · 22400490