Molecule card · MolClass #39084

24804218

24804218: 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: 24804218Mitochondrial Fusion · compound_name
MolClass ID: 39084
InChIKey: AYTUMDQLEWFJFP-UHFFFAOYSA-N
Canonical SMILES: Cc1nnc(C)c2c(C)n(c(C)c12)c3ccccc3(N)
Standard InChI: InChI=1S/C16H18N4/c1-9-15-11(3)20(14-8-6-5-7-13(14)17)12(4)16(15)10(2)19-18-9/h5-8H,17H2,1-4H3
Stored Murcko scaffold: n1ncc2cn(cc2c1)-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.

Cc1ccc(cc1N)n1c(C)c2c(C)nnc(C)c2c1C#151321

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: 56.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.56; 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 · 24804218