Molecule card · MolClass #46281

24834010

24834010: 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: 24834010Mitochondrial Fusion · compound_name
MolClass ID: 46281
InChIKey: YIOPFSQGBMIWIW-ISLYQWMRSA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(nn3)C(N)CC(C)C)N4CCN(CC4)C(=O)C(CCC(=O)O)n5cc(nn5)C(N)C(C)CC
Standard InChI: InChI=1S/C45H74N16O7/c1-8-22-66-24-26-68-27-25-67-23-13-48-43-49-44(58-18-14-56(15-19-58)41(64)37(11-12-38(62)63)60-30-36(53-54-60)39(47)32(6)9-2)51-45(50-43)59-20-16-57(17-21-59)42(65)40(33(7)10-3)61-29-35(52-55-61)34(46)28-31(4)5/h1,29-34,37,39-40H,9-28,46-47H2,2-7H3,(H,62,63)(H,48,49,50,51)/t32-,33+,34?,37+,39?,40?/m1/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]Cn5nncc5)CC4)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.

14728766#39744
14728769#40744
14728831#40956
14728851#41234
14728745#41424
14728812#42413
14728853#42633
14728643#44103
24834011#44787
24834006#44796
24833975#44799
14728763#44826
24833940#46319
14728641#46715
14728758#46725

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 21; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 30; CDK 2.12 · 2026-08-19
Topological polar surface area: 276.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 951.174 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.525; 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 · 24834010