Molecule card · MolClass #40948

17409856

17409856: 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: 17409856Mitochondrial Fusion · compound_name
MolClass ID: 40948
InChIKey: GWPINHKJFXZTBZ-UHFFFAOYSA-N
Canonical SMILES: Cn2c3ccc(cc3(nc2(c1cccnc1(O))))Cl
Standard InChI: InChI=1S/C13H10ClN3O/c1-17-11-5-4-8(14)7-10(11)16-12(17)9-3-2-6-15-13(9)18/h2-7H,1H3,(H,15,18)
Stored Murcko scaffold: n1cccc(c1)-c2nc3ccccc3[nH]2

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.

1908975#17703
49666472#28846
17409394#29410
24804152#30078
24818130#40171
24804152#41398
14726606#42296
24817890#42398
17409660#44374
17409663#45801
24820292#47747
24809362#48776

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.266; 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 · 17409856