Molecule card · MolClass #46967

860419

860419: 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: 860419Mitochondrial Fusion · compound_name
MolClass ID: 46967
InChIKey: SMSGQEKNPSAXOZ-UHFFFAOYSA-N
Canonical SMILES: c1ccc2nc5c(nc2(c1))nc(c3cccc(c3)Cl)n5(Cc4ccco4)
Standard InChI: InChI=1S/C20H13ClN4O/c21-14-6-3-5-13(11-14)19-24-18-20(25(19)12-15-7-4-10-26-15)23-17-9-2-1-8-16(17)22-18/h1-11H,12H2
Stored Murcko scaffold: n1c2nc(-c3ccccc3)n(c2nc4ccccc14)Cc5occc5

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.

860665#45228
860732#46865

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: 56.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.999; 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 · 860419