Molecule card · MolClass #45468

859767

859767: 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: 859767Mitochondrial Fusion · compound_name
MolClass ID: 45468
InChIKey: ZXXRZBLBCWQDTF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)COc1ccc(nn1)Oc2nc(C)cc(n2)OC
Standard InChI: InChI=1S/C14H16N4O5/c1-4-21-13(19)8-22-10-5-6-11(18-17-10)23-14-15-9(2)7-12(16-14)20-3/h5-7H,4,8H2,1-3H3
Stored Murcko scaffold: n1nc(Oc2ncccn2)ccc1

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.

4259206#27701
858578#36759
14729551#39971

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.311; 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 · 859767