Molecule card · MolClass #38363

22411924

22411924: 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: 22411924Mitochondrial Fusion · compound_name
MolClass ID: 38363
InChIKey: HFSSAAOWMKBYKA-UHFFFAOYSA-N
Canonical SMILES: CC(C)OCCCNc1nc3c(nnn3(c2ccccc12))c4ccccc4
Standard InChI: InChI=1S/C21H23N5O/c1-15(2)27-14-8-13-22-20-17-11-6-7-12-18(17)26-21(23-20)19(24-25-26)16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,22,23)
Stored Murcko scaffold: n1nn2c(ncc3ccccc32)c1-c4ccccc4

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.

1985216#15012
24823085#27121
24824743#28614
24812637#36709
4246374#36897
22411686#38995
24819554#39676

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.994; 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 · 22411924