Molecule card · MolClass #46286

17512744

17512744: 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: 17512744Mitochondrial Fusion · compound_name
MolClass ID: 46286
InChIKey: FNUFLICOJROSHP-GBXBDOIYSA-N
Canonical SMILES: O=C(O)CC13(CC2CC(C1)CC(C2)(C3)N4N=CC(=C(C4(=O))Cl)N5CCN(CC5)c6ccccc6)
Standard InChI: InChI=1S/C26H31ClN4O3/c27-23-21(30-8-6-29(7-9-30)20-4-2-1-3-5-20)16-28-31(24(23)34)26-13-18-10-19(14-26)12-25(11-18,17-26)15-22(32)33/h1-5,16,18-19H,6-15,17H2,(H,32,33)/t18-,19+,25?,26?
Stored Murcko scaffold: N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)N5CCN(c6ccccc6)CC5

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.

17512742#44784
17511343#44788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.003 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.75; 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 · 17512744