Molecule card · MolClass #46219

17504511

17504511: 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: 17504511Mitochondrial Fusion · compound_name
MolClass ID: 46219
InChIKey: VCAAJAQNRPDMCW-ZMOGYAJESA-N
Canonical SMILES: CCOc1ccc(cc1)C=NNC(=O)c4nnn(c2nonc2(N))c4(c3ccc(cc3)OCC)
Standard InChI: InChI=1S/C22H22N8O4/c1-3-32-16-9-5-14(6-10-16)13-24-26-22(31)18-19(15-7-11-17(12-8-15)33-4-2)30(29-25-18)21-20(23)27-34-28-21/h5-13H,3-4H2,1-2H3,(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
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: 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: 4.955; 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 · 17504511