Molecule card · MolClass #42708

14731263

14731263: 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: 14731263Mitochondrial Fusion · compound_name
MolClass ID: 42708
InChIKey: MIVPQLGPXKQJPF-UHFFFAOYSA-N
Canonical SMILES: CC(C)(O)C(=O)NN(c1cccc(c1)Br)C(=O)c2ccccc2
Standard InChI: InChI=1S/C17H17BrN2O3/c1-17(2,23)16(22)19-20(14-10-6-9-13(18)11-14)15(21)12-7-4-3-5-8-12/h3-11,23H,1-2H3,(H,19,22)
Stored Murcko scaffold: [N]([CH]c1ccccc1)c2ccccc2

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.

582#19092
14730552#42753

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.233 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.162; 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 · 14731263