Molecule card · MolClass #52356

860534

860534: 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: 860534Mitochondrial Fusion · compound_name
MolClass ID: 52356
InChIKey: WNPXRNJEBMRJGV-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1(O))c3nc2ccccc2c(n3)N4CCCCC4(C)
Standard InChI: InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,25H,5-6,8,13H2,1-2H3
Stored Murcko scaffold: n1c(nc(c2ccccc12)N3CCCCC3)-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.

3002-1335#24901
24814288#49291
CC1CCCCN1c1nc(nc2ccccc21)c1ccccc1O#151388

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.735; 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 · 860534