Molecule card · MolClass #38874

14736053

14736053: 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: 14736053Mitochondrial Fusion · compound_name
MolClass ID: 38874
InChIKey: GKCOISMINNNSAT-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)NCCn2ccc1ccccc12
Standard InChI: InChI=1S/C15H20N2O/c1-15(2,3)14(18)16-9-11-17-10-8-12-6-4-5-7-13(12)17/h4-8,10H,9,11H2,1-3H3,(H,16,18)
Stored Murcko scaffold: c1ccc2[nH]ccc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.726; 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 · 14736053