Molecule card · MolClass #37007

14745311

14745311: 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: 14745311Mitochondrial Fusion · compound_name
MolClass ID: 37007
InChIKey: JBZPLGMTBVEFIZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3c[n+]5CC(c2ccc(cc2)Br)=C4CCCCn3c45
Standard InChI: InChI=1S/C23H22BrN2O/c1-27-19-11-7-17(8-12-19)22-15-25-14-21(16-5-9-18(24)10-6-16)20-4-2-3-13-26(22)23(20)25/h5-12,15H,2-4,13-14H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2c[n+]3c4C(=C(c5ccccc5)C3)CCCCn24

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.

14743820#36430
14745867#36690

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.702; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14745311