Molecule card · MolClass #46714

24824144

24824144: 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: 24824144Mitochondrial Fusion · compound_name
MolClass ID: 46714
InChIKey: AGPWRUOIZCHASV-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)C(=O)Nc2cccc(c2)c3ccc4nncn4(n3))OC
Standard InChI: InChI=1S/C20H17N5O3/c1-27-16-9-14(10-17(11-16)28-2)20(26)22-15-5-3-4-13(8-15)18-6-7-19-23-21-12-25(19)24-18/h3-12H,1-2H3,(H,22,26)
Stored Murcko scaffold: n1nc2ccc(nn2c1)-c3cccc(c3)N[CH]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.

24815600#43057
24815811#44033
24815810#45132
24815613#45145
24779647#48596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.16; 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 · 24824144