Molecule card · MolClass #39147

858898

858898: 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: 858898Mitochondrial Fusion · compound_name
MolClass ID: 39147
InChIKey: YITHKOBKHNYAFH-LPYMAVHISA-N
Canonical SMILES: CN(C)CCn2c3ccccc3(c1cnc(N=CN(C)C)c(C#N)c12)
Standard InChI: InChI=1S/C19H22N6/c1-23(2)9-10-25-17-8-6-5-7-14(17)16-12-21-19(22-13-24(3)4)15(11-20)18(16)25/h5-8,12-13H,9-10H2,1-4H3/b22-13+
Stored Murcko scaffold: n1ccc2[nH]c3ccccc3c2c1

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.

79642-25-4#4857
79642-33-4#5308
62450-06-0#6692
79642-27-6#7182
62450-07-1#7599
62450-06-0#8786
1678323#16447
47195539#29129
14742081#39491

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.822; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 858898