Molecule card · MolClass #48697

24834008

24834008: 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: 24834008Mitochondrial Fusion · compound_name
MolClass ID: 48697
InChIKey: XAGWHXZIEADZLB-MAKPOSLASA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(CCC(=O)O)n3cc(nn3)C(N)C(C)CC)N4CCOCC4
Standard InChI: InChI=1S/C32H51N11O7/c1-4-15-47-19-21-50-22-20-48-16-8-34-30-35-31(37-32(36-30)42-13-17-49-18-14-42)41-11-9-40(10-12-41)29(46)26(6-7-27(44)45)43-23-25(38-39-43)28(33)24(3)5-2/h1,23-24,26,28H,5-22,33H2,2-3H3,(H,44,45)(H,34,35,36,37)/t24-,26+,28?/m1/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCOCC4)CC2

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.

14728768#41425
14728744#41603
14728639#43260
24834004#46996
24833972#46997
24833923#48036
24833210#48165

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 17; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 701.818 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.425; 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 · 24834008