Molecule card · MolClass #38789

14725482

14725482: 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: 14725482Mitochondrial Fusion · compound_name
MolClass ID: 38789
InChIKey: RUXGKGLGTIFCHJ-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CC1(CCCC1)n4c(nnc4(c3(cc2(OC))))c5ccco5
Standard InChI: InChI=1S/C20H21N3O3/c1-24-16-10-13-12-20(7-3-4-8-20)23-18(14(13)11-17(16)25-2)21-22-19(23)15-6-5-9-26-15/h5-6,9-11H,3-4,7-8,12H2,1-2H3
Stored Murcko scaffold: n1nc2-c3ccccc3CC4(n2c1-c5occc5)CCCC4

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.

14718679#27005
4262859#41274

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.208; 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 · 14725482