Molecule card · MolClass #47522

17513147

17513147: 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: 17513147Mitochondrial Fusion · compound_name
MolClass ID: 47522
InChIKey: KLTXBHKGHULBML-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc2OCN(Cc2(c1))c3cc(C)ccc3(C)
Standard InChI: InChI=1S/C18H20N2O2/c1-12-4-5-13(2)17(8-12)20-10-15-9-16(19-14(3)21)6-7-18(15)22-11-20/h4-9H,10-11H2,1-3H3,(H,19,21)
Stored Murcko scaffold: O1c2ccccc2CN(c3ccccc3)C1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.82; 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 · 17513147