Molecule card · MolClass #36575

22413938

22413938: 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: 22413938Mitochondrial Fusion · compound_name
MolClass ID: 36575
InChIKey: OLQDKJGHMNCLOH-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ncn(n1)C2OC(COC(C)=O)C(OC(C)=O)C2(OC(C)=O)
Standard InChI: InChI=1S/C15H19N3O9/c1-7(19)24-5-10-11(25-8(2)20)12(26-9(3)21)14(27-10)18-6-16-13(17-18)15(22)23-4/h6,10-12,14H,5H2,1-4H3
Stored Murcko scaffold: n1cnn(c1)C2OCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.022; 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 · 22413938