Molecule card · MolClass #45678

14731861

14731861: 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: 14731861Mitochondrial Fusion · compound_name
MolClass ID: 45678
InChIKey: ZCSWXQGFBBXYKW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2OC(=O)C(=Cc2(c1))C(=O)n3ccc(C)n3
Standard InChI: InChI=1S/C15H12N2O4/c1-9-5-6-17(16-9)14(18)12-8-10-7-11(20-2)3-4-13(10)21-15(12)19/h3-8H,1-2H3
Stored Murcko scaffold: n1cccn1[CH]C=2[CH]Oc3ccccc3C2

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.

24788506#33028
4260118#33155
14730133#43633

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: 70.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.842; 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 · 14731861