Molecule card · MolClass #45269

14735211

14735211: 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: 14735211Mitochondrial Fusion · compound_name
MolClass ID: 45269
InChIKey: ONXPZFWAQCUISZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1N=C(CC(N1)c2ccccc2(O))c3ccc4OCOc4(c3)
Standard InChI: InChI=1S/C20H22N2O3/c1-12(2)20-21-15(13-7-8-18-19(9-13)25-11-24-18)10-16(22-20)14-5-3-4-6-17(14)23/h3-9,12,16,20,22-23H,10-11H2,1-2H3
Stored Murcko scaffold: N1=C(c2ccc3OCOc3c2)CC(NC1)c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.555; 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 · 14735211