Molecule card · MolClass #43308

859561

859561: 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: 859561Mitochondrial Fusion · compound_name
MolClass ID: 43308
InChIKey: UIMJTGBOHVOXFF-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C(=O)CN4c2ccccc2N3CCCN=C34
Standard InChI: InChI=1S/C19H19N3O2/c1-24-15-7-4-6-14(12-15)18(23)13-22-17-9-3-2-8-16(17)21-11-5-10-20-19(21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
Stored Murcko scaffold: N1=C2N(c3ccccc3N2CCC1)C[CH]c4ccccc4

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.

1979562#17731
Br.Oc1ccc(cc1)C(=O)CN1c2ccccc2N2CCCN=C21#152795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.982; 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 · 859561