Molecule card · MolClass #49336

24811891

24811891: 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: 24811891Mitochondrial Fusion · compound_name
MolClass ID: 49336
InChIKey: MGBCTJNNPXMSMB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4cc(c2ccccc2)c3c(ncnc34)N5CC(C)OC(C)C5
Standard InChI: InChI=1S/C25H26N4O2/c1-17-13-28(14-18(2)31-17)24-23-22(19-7-5-4-6-8-19)15-29(25(23)27-16-26-24)20-9-11-21(30-3)12-10-20/h4-12,15-18H,13-14H2,1-3H3
Stored Murcko scaffold: n1cnc(c2c1n(cc2-c3ccccc3)-c4ccccc4)N5CCOCC5

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.

24816169#49250
24814221#49311
24789323#49657

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: 52.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.83; 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 · 24811891