Molecule card · MolClass #43746

858159

858159: 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: 858159Mitochondrial Fusion · compound_name
MolClass ID: 43746
InChIKey: JZYFFPMUVVJJJZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c1nn2c(cc(nc2(c1Br))c3ccc(o3)Br)C(F)(F)F
Standard InChI: InChI=1S/C15H10Br2F3N3O3/c1-6(2)25-14(24)12-11(17)13-21-7(8-3-4-10(16)26-8)5-9(15(18,19)20)23(13)22-12/h3-6H,1-2H3
Stored Murcko scaffold: n1ccc2nc(ccn12)-c3occc3

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.

14725080#45156
24803625#45322
CCC(C)(NC(=O)c1cnn2C(=CC(=Nc21)c1occc1)C(F)(F)F)C#C#151561
OC(=O)c1cnn2c1N=C(C=C2C(F)(F)F)c1occc1#151729

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.061 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.58; 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 · 858159