Molecule card · MolClass #39242

14741155

14741155: 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: 14741155Mitochondrial Fusion · compound_name
MolClass ID: 39242
InChIKey: BKQCVAYICJIEKI-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1(OC))C4OC23(CCCCC2C(C#N)(C#N)C4(C#N)(C(=N)O3))
Standard InChI: InChI=1S/C22H22N4O4/c1-3-28-15-8-7-14(10-16(15)27-2)18-21(13-25)19(26)30-22(29-18)9-5-4-6-17(22)20(21,11-23)12-24/h7-8,10,17-18,26H,3-6,9H2,1-2H3
Stored Murcko scaffold: O1[CH]C2CC3CCCCC13OC2c4ccccc4

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.

14742449#38353
14741154#40373

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.269; 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 · 14741155