Molecule card · MolClass #44793

17504502

17504502: 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: 17504502Mitochondrial Fusion · compound_name
MolClass ID: 44793
InChIKey: NKWPBRYGMGISJO-FSJBWODESA-N
Canonical SMILES: CCOc1ccc(cc1)c3c(nnn3(c2nonc2(N)))C(=O)NN=Cc4ccc(cc4)OC
Standard InChI: InChI=1S/C21H20N8O4/c1-3-32-16-10-6-14(7-11-16)18-17(24-28-29(18)20-19(22)26-33-27-20)21(30)25-23-12-13-4-8-15(31-2)9-5-13/h4-12H,3H2,1-2H3,(H2,22,26)(H,25,30)/b23-12+
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.

17504511#46219
17505686#46262

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.532; 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 · 17504502