Molecule card · MolClass #40348

14730717

14730717: 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: 14730717Mitochondrial Fusion · compound_name
MolClass ID: 40348
InChIKey: VKVXJKITBQOEJA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nccc4(C3=NN(c2cccc(c2)OC)C(=O)N(C)C3(=O))
Standard InChI: InChI=1S/C21H19N5O4/c1-24-20(27)19(23-26(21(24)28)15-5-4-6-17(13-15)30-3)18-11-12-22-25(18)14-7-9-16(29-2)10-8-14/h4-13H,1-3H3
Stored Murcko scaffold: [N]1[CH]C(=NN([CH]1)c2ccccc2)c3ccnn3-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.

24779348#29775
14730762#39659
14730760#39669
24820169#43202

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.986; 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 · 14730717