Molecule card · MolClass #44050

24707980

24707980: 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: 24707980Mitochondrial Fusion · compound_name
MolClass ID: 44050
InChIKey: KQWWSHUWNPCRGZ-NSOVKSMOSA-N
Canonical SMILES: COC(=O)C(CO)n1cc(nn1)c2cc(cc(c2)C(=O)N3CCN(CC3)C(=O)OC(C)(C)C)c4cn(nn4)C(CC(C)C)C(=O)OC(C)(C)C
Standard InChI: InChI=1S/C34H48N8O8/c1-21(2)14-27(31(46)49-33(3,4)5)41-18-25(35-37-41)22-15-23(26-19-42(38-36-26)28(20-43)30(45)48-9)17-24(16-22)29(44)39-10-12-40(13-11-39)32(47)50-34(6,7)8/h15-19,21,27-28,43H,10-14,20H2,1-9H3/t27-,28-/m0/s1
Stored Murcko scaffold: n1nc(c[nH]1)-c2cc(cc(c2)-c3nn[nH]c3)[CH]N4CC[N]CC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 696.795 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.315; 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 · 24707980