Molecule card · MolClass #52204

4241788

4241788: 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: 4241788Mitochondrial Fusion · compound_name
MolClass ID: 52204
InChIKey: CWEQNOCKADKALC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc2nc(nc(n2)N(C)C)NC(C)(C)C
Standard InChI: InChI=1S/C18H25N5O3/c1-7-25-14(24)12-8-10-13(11-9-12)26-17-20-15(22-18(2,3)4)19-16(21-17)23(5)6/h8-11H,7H2,1-6H3,(H,19,20,21,22)
Stored Murcko scaffold: n1cnc(nc1)Oc2ccccc2

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.

895539#10619
3118374#15708

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.078; 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 · 4241788