Molecule card · MolClass #45126

864199

864199: 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: 864199Mitochondrial Fusion · compound_name
MolClass ID: 45126
InChIKey: IJAQEFPTCOPSMD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cnn(c1(N))c2cc(C)nc3c(cnn23)c4ccccc4
Standard InChI: InChI=1S/C19H18N6O2/c1-3-27-19(26)15-11-21-24(17(15)20)16-9-12(2)23-18-14(10-22-25(16)18)13-7-5-4-6-8-13/h4-11H,3,20H2,1-2H3
Stored Murcko scaffold: n1ccc(-n2nccc2)n3ncc(-c4ccccc4)c13

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.

864691#29576
14741416#48155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 100.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.962; 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 · 864199