Molecule card · MolClass #35767

4263022

4263022: 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: 4263022Mitochondrial Fusion · compound_name
MolClass ID: 35767
InChIKey: GIGTZSKIWARBDF-UHFFFAOYSA-N
Canonical SMILES: CON3C(=O)C(c1ccc(cc1)Cl)=[N+]([O-])c2ccccc23
Standard InChI: InChI=1S/C15H11ClN2O3/c1-21-18-13-5-3-2-4-12(13)17(20)14(15(18)19)10-6-8-11(16)9-7-10/h2-9H,1H3
Stored Murcko scaffold: n1cc([nH+]c2ccccc12)-c3ccccc3

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.

49648018#25886
49648020#26700
24782860#35659
14743304#35684
859281#35692
858766#35752
858903#35757
14729728#35833
858901#36012

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 55.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.659; 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 · 4263022