Molecule card · MolClass #37638

22412489

22412489: 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: 22412489Mitochondrial Fusion · compound_name
MolClass ID: 37638
InChIKey: HBERWDMCUPSPOI-UHFFFAOYSA-N
Canonical SMILES: Cc2nnc(c3nn(c1ccccc1)c(C)c23)Cl
Standard InChI: InChI=1S/C13H11ClN4/c1-8-11-9(2)18(10-6-4-3-5-7-10)17-12(11)13(14)16-15-8/h3-7H,1-2H3
Stored Murcko scaffold: n1ncc2cn(nc2c1)-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.

22412087#28538
22412399#33150
22412368#37248
17387961#37360
17407045#37549
17409222#37910
22412369#40140

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.011; 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 · 22412489