Molecule card · MolClass #44799

24833975

24833975: 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: 24833975Mitochondrial Fusion · compound_name
MolClass ID: 44799
InChIKey: GTWQCVWNXFOOKK-GMQPWBGISA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(nn3)C(N)CO)N4CCN(CC4)C(=O)C(CCCCN)n5cc(nn5)C(N)CC(C)C
Standard InChI: InChI=1S/C43H73N17O6/c1-6-21-64-23-25-66-26-24-65-22-12-47-41-48-42(57-17-13-55(14-18-57)39(62)37(10-8-9-11-44)59-28-35(51-53-59)33(45)27-31(3)4)50-43(49-41)58-19-15-56(16-20-58)40(63)38(32(5)7-2)60-29-36(52-54-60)34(46)30-61/h1,28-29,31-34,37-38,61H,7-27,30,44-46H2,2-5H3,(H,47,48,49,50)/t32-,33-,34-,37-,38-/m0/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
14728763#44826
24834010#46281
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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 30; CDK 2.12 · 2026-08-19
Topological polar surface area: 285.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 924.152 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.569; 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 · 24833975