Molecule card · MolClass #35689

4264891

4264891: 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: 4264891Mitochondrial Fusion · compound_name
MolClass ID: 35689
InChIKey: JUCCOVQXOPVTQL-UHFFFAOYSA-N
Canonical SMILES: Cn3ncc(C#N)c3(NC(=O)c1nn2cccnc2(c1Cl))
Standard InChI: InChI=1S/C12H8ClN7O/c1-19-10(7(5-14)6-16-19)17-12(21)9-8(13)11-15-3-2-4-20(11)18-9/h2-4,6H,1H3,(H,17,21)
Stored Murcko scaffold: n1ccc([nH]1)N[CH]c2nn3cccnc3c2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 100.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.713; 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 · 4264891