Molecule card · MolClass #47957

7976403

7976403: 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: 7976403Mitochondrial Fusion · compound_name
MolClass ID: 47957
InChIKey: XZIUKDLQCFKQSU-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)c2cc1cc(ccc1n2(CCN(C)C))OC
Standard InChI: InChI=1S/C15H21N3O2/c1-16-15(19)14-10-11-9-12(20-4)5-6-13(11)18(14)8-7-17(2)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,19)
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.665; 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 · 7976403