Molecule card · MolClass #43097

24786027

24786027: 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: 24786027Mitochondrial Fusion · compound_name
MolClass ID: 43097
InChIKey: CYJBRCZYDDZRBA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=NNC(C(=O)c1ccc(cc1)Cl)C3(c2ccc(cc2)OC)
Standard InChI: InChI=1S/C20H19ClN2O4/c1-3-27-20(25)18-16(12-6-10-15(26-2)11-7-12)17(22-23-18)19(24)13-4-8-14(21)9-5-13/h4-11,16-17,22H,3H2,1-2H3
Stored Murcko scaffold: N1=CC(c2ccccc2)C([CH]c3ccccc3)N1

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.

22415154#40635
14736012#41668
14743152#43016

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.83 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.744; 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 · 24786027