Molecule card · MolClass #48773

845608

845608: 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: 845608Mitochondrial Fusion · compound_name
MolClass ID: 48773
InChIKey: XXFAMZMQQCSJPT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3ccccc3(NC(=O)c2c(O)nc1CCCCc1c2(O))
Standard InChI: InChI=1S/C18H18N2O5/c1-25-18(24)11-7-3-5-9-13(11)20-17(23)14-15(21)10-6-2-4-8-12(10)19-16(14)22/h3,5,7,9H,2,4,6,8H2,1H3,(H,20,23)(H2,19,21,22)
Stored Murcko scaffold: n1cc([CH]Nc2ccccc2)cc3c1CCCC3

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.

24804006#41353
24817321#47515

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.798; 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 · 845608