Molecule card · MolClass #41801

14734218

14734218: 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: 14734218Mitochondrial Fusion · compound_name
MolClass ID: 41801
InChIKey: OOJANGFXTFGKRR-UHFFFAOYSA-N
Canonical SMILES: O=C(C1=CC=CN2C(=O)c3cc(ccc3(N=C12))Br)N4CCC5(CC4)(OCCO5)
Standard InChI: InChI=1S/C20H18BrN3O4/c21-13-3-4-16-15(12-13)19(26)24-7-1-2-14(17(24)22-16)18(25)23-8-5-20(6-9-23)27-10-11-28-20/h1-4,7,12H,5-6,8-11H2
Stored Murcko scaffold: N=1c2ccccc2[CH]N3C=CC=C([CH]N4CCC5(OCCO5)CC4)C13

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.

14737915#39014
14734274#41844

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.599; 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 · 14734218