Molecule card · MolClass #45759

4255417

4255417: 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: 4255417Mitochondrial Fusion · compound_name
MolClass ID: 45759
InChIKey: QYYVRMIJQNMELK-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(F)cc1(F))c2cc3ncc(cn3(n2))Br
Standard InChI: InChI=1S/C13H7BrF2N4O/c14-7-5-17-12-4-11(19-20(12)6-7)13(21)18-10-2-1-8(15)3-9(10)16/h1-6H,(H,18,21)
Stored Murcko scaffold: n1cccn2nc([CH]Nc3ccccc3)cc12

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.

22412877#33753
14733824#42528
22402656#42805
4255487#48852

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.122 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.548; 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 · 4255417