Molecule card · MolClass #50920

17413498

17413498: 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: 17413498Mitochondrial Fusion · compound_name
MolClass ID: 50920
InChIKey: SAKOOGDRAPEBHS-ZRDIBKRKSA-N
Canonical SMILES: COc1cccc(c1)NC(C)=CC(=O)c2ccc(cc2)Br
Standard InChI: InChI=1S/C17H16BrNO2/c1-12(19-15-4-3-5-16(11-15)21-2)10-17(20)13-6-8-14(18)9-7-13/h3-11,19H,1-2H3/b12-10+
Stored Murcko scaffold: c1ccc(cc1)[CH]C=CNc2ccccc2

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.

5310695#9903
2188632#10411
1922982#13692
1941273#18090
1910499#18273
22403708#34908

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: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.219 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.81; 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 · 17413498