Molecule card · MolClass #51694

14731019

14731019: 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: 14731019Mitochondrial Fusion · compound_name
MolClass ID: 51694
InChIKey: ZZXFMSSBEKQTJB-UHFFFAOYSA-N
Canonical SMILES: CCCN(CCC)C(=O)CC(c1ccccc1)c2cc(ccc2(O))Br
Standard InChI: InChI=1S/C21H26BrNO2/c1-3-12-23(13-4-2)21(25)15-18(16-8-6-5-7-9-16)19-14-17(22)10-11-20(19)24/h5-11,14,18,24H,3-4,12-13,15H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.994; 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 · 14731019