Molecule card · MolClass #47568

7968778

7968778: 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: 7968778Mitochondrial Fusion · compound_name
MolClass ID: 47568
InChIKey: DBDJBYXEWXKSEH-UHFFFAOYSA-N
Canonical SMILES: COc1nc(nc(n1)OC=2C=CC(=O)N(C)N=2)NC(C)(C)C
Standard InChI: InChI=1S/C13H18N6O3/c1-13(2,3)17-10-14-11(21-5)16-12(15-10)22-8-6-7-9(20)19(4)18-8/h6-7H,1-5H3,(H,14,15,16,17)
Stored Murcko scaffold: n1nc(Oc2ncncn2)ccc1

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.

1725386#17171
14722199#33842
858640#39936
4255405#41102
7972204#41197
24792574#44537
859747#44668
4258813#45597
14722194#47385

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.926; 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 · 7968778