Molecule card · MolClass #52371

860647

860647: 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: 860647Mitochondrial Fusion · compound_name
MolClass ID: 52371
InChIKey: AMLPRIYOXKCPCV-UHFFFAOYSA-N
Canonical SMILES: C=CCn2c(N)c(C(=O)OCC(C)C)c1nc3ccccc3(nc12)
Standard InChI: InChI=1S/C18H20N4O2/c1-4-9-22-16(19)14(18(23)24-10-11(2)3)15-17(22)21-13-8-6-5-7-12(13)20-15/h4-8,11H,1,9-10,19H2,2-3H3
Stored Murcko scaffold: n1c2ccccc2nc3[nH]ccc13

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.

663108#10893
662388#10909
1339965#13660

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.887; 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 · 860647