Molecule card · MolClass #46262

17505686

17505686: 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: 17505686Mitochondrial Fusion · compound_name
MolClass ID: 46262
InChIKey: MGUQKBPSRZJMHA-ZMOGYAJESA-N
Canonical SMILES: CCCOc1ccc(cc1)c3c(nnn3(c2nonc2(N)))C(=O)NN=Cc4ccc(cc4)OC
Standard InChI: InChI=1S/C22H22N8O4/c1-3-12-33-17-10-6-15(7-11-17)19-18(25-29-30(19)21-20(23)27-34-28-21)22(31)26-24-13-14-4-8-16(32-2)9-5-14/h4-11,13H,3,12H2,1-2H3,(H2,23,27)(H,26,31)/b24-13+
Stored Murcko scaffold: n1nn(-c2nonc2)c(c1[CH]NN=Cc3ccccc3)-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.

17504502#44793
17504511#46219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.89; 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 · 17505686