Molecule card · MolClass #39409

17509623

17509623: 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: 17509623Mitochondrial Fusion · compound_name
MolClass ID: 39409
InChIKey: SYSJPJKDMKJEGJ-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)CCC(=O)NNc2nc1ccccc1c3nc(C)nn23
Standard InChI: InChI=1S/C18H23N7O2/c1-4-11(2)19-15(26)9-10-16(27)22-23-18-21-14-8-6-5-7-13(14)17-20-12(3)24-25(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,19,26)(H,21,23)(H,22,27)
Stored Murcko scaffold: n1cnn2cnc3ccccc3c12

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.

17509510#29715
4242234#30368
4261765#31523
24806429#33151
24813710#44455
24813166#44954
24813168#47735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.346; 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 · 17509623