Molecule card · MolClass #43869

851625

851625: 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: 851625Mitochondrial Fusion · compound_name
MolClass ID: 43869
InChIKey: DPQCZLMMBMYHMT-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc2ncc(C(=O)OCCOC)c(O)c2(c1)
Standard InChI: InChI=1S/C15H17NO4/c1-3-10-4-5-13-11(8-10)14(17)12(9-16-13)15(18)20-7-6-19-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.795; 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 · 851625