Molecule card · MolClass #41276

24811095

24811095: 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: 24811095Mitochondrial Fusion · compound_name
MolClass ID: 41276
InChIKey: QYKIELVGYMIYDR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1nnn(c1(C))c2nc(nc(n2)N(C)C)N(C)C
Standard InChI: InChI=1S/C12H18N8O2/c1-7-8(9(21)22-6)16-17-20(7)12-14-10(18(2)3)13-11(15-12)19(4)5/h1-6H3
Stored Murcko scaffold: n1nn(cc1)-c2ncncn2

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.

14738198#31964
4246491#39221
24810858#42655

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 102.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.19; 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 · 24811095