Molecule card · MolClass #40426

14725162

14725162: 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: 14725162Mitochondrial Fusion · compound_name
MolClass ID: 40426
InChIKey: SBPHHBVLLPUILD-ZRWDRPBKSA-N
Canonical SMILES: CC2(C)(OC(=CC=Nc1ccccc1)C=C(O2)c3ccccc3)
Standard InChI: InChI=1S/C20H19NO2/c1-20(2)22-18(13-14-21-17-11-7-4-8-12-17)15-19(23-20)16-9-5-3-6-10-16/h3-15H,1-2H3/b18-13-,21-14+
Stored Murcko scaffold: N(=CC=C1OCOC(=C1)c2ccccc2)c3ccccc3

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.

14727367#28933
14724793#39772
24807105#42841

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 30.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.204; 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 · 14725162