Molecule card · MolClass #45342

863824

863824: 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: 863824Mitochondrial Fusion · compound_name
MolClass ID: 45342
InChIKey: OCDMGUHTSHEJDJ-UHFFFAOYSA-N
Canonical SMILES: CCCc2cc(n1ccnc1)n3c4ccccc4(nc3(c2(C#N)))
Standard InChI: InChI=1S/C18H15N5/c1-2-5-13-10-17(22-9-8-20-12-22)23-16-7-4-3-6-15(16)21-18(23)14(13)11-19/h3-4,6-10,12H,2,5H2,1H3
Stored Murcko scaffold: n1ccn(c1)-c2cccc3nc4ccccc4n32

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.

14741593#26711
858994#40994
858969#46652

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.019; 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 · 863824