Molecule card · MolClass #48598

24833740

24833740: 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: 24833740Mitochondrial Fusion · compound_name
MolClass ID: 48598
InChIKey: BFDRMJRSFLLOKS-INYRUHCESA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(Cc3ccc(O)cc3)n4cc(nn4)C(N)CC(C)C)N5CCN(CC5)C(=O)C(CCCCN)n6cc(nn6)C(N)CO
Standard InChI: InChI=1S/C46H71N17O7/c1-4-22-68-24-26-70-27-25-69-23-13-50-44-51-45(60-18-14-58(15-19-60)42(66)40(7-5-6-12-47)62-31-39(55-56-62)37(49)32-64)53-46(52-44)61-20-16-59(17-21-61)43(67)41(29-34-8-10-35(65)11-9-34)63-30-38(54-57-63)36(48)28-33(2)3/h1,8-11,30-31,33,36-37,40-41,64-65H,5-7,12-29,32,47-49H2,2-3H3,(H,50,51,52,53)/t36-,37-,40-,41-/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]C(n5nncc5)Cc6ccccc6)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.

14728828#44756
14728835#44785
14728890#46749
24833214#48258
24833742#48308

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 22; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 30; CDK 2.12 · 2026-08-19
Topological polar surface area: 305.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 974.167 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.384; 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 · 24833740