Molecule card · MolClass #40921

17509873

17509873: 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: 17509873Mitochondrial Fusion · compound_name
MolClass ID: 40921
InChIKey: YKQNRDPMJPAHHM-YKPRPPQLSA-N
Canonical SMILES: CC3=CC4=NC(=O)C(=Cc1cc(C)n(c1(C))c2cccc(c2)Cl)C(=N)N4(O3)
Standard InChI: InChI=1S/C20H17ClN4O2/c1-11-7-14(13(3)24(11)16-6-4-5-15(21)10-16)9-17-19(22)25-18(23-20(17)26)8-12(2)27-25/h4-10,22H,1-3H3/b17-9-,22-19?
Stored Murcko scaffold: N=1[CH]C(=Cc2ccn(c2)-c3ccccc3)[CH]N4OC=CC14

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.

17509872#29360
17509236#41695
17505570#43050

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.828 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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 · 17509873