Molecule card · MolClass #45399

860770

860770: 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: 860770Mitochondrial Fusion · compound_name
MolClass ID: 45399
InChIKey: DKEZNBUOSFVVEK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=C(N)Oc1cc(C)nc(O)c1C3(c2ccncc2)
Standard InChI: InChI=1S/C16H15N3O4/c1-8-7-10-12(15(20)19-8)11(9-3-5-18-6-4-9)13(14(17)23-10)16(21)22-2/h3-7,11H,17H2,1-2H3,(H,19,20)
Stored Murcko scaffold: n1ccc(cc1)C2C=COc3ccncc32

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.

865891#43951
865359#48655

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.675; 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 · 860770