Molecule card · MolClass #48258

24833214

24833214: 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: 24833214Mitochondrial Fusion · compound_name
MolClass ID: 48258
InChIKey: OOZDLGRDAHOFLK-FVGMHOHUSA-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)C(C)CC
Standard InChI: InChI=1S/C49H77N17O6/c1-6-25-70-27-29-72-30-28-71-26-16-53-47-54-48(63-21-17-61(18-22-63)45(68)42(10-8-9-15-50)65-34-41(58-60-65)44(52)36(5)7-2)56-49(55-47)64-23-19-62(20-24-64)46(69)43(32-37-11-13-38(67)14-12-37)66-33-40(57-59-66)39(51)31-35(3)4/h1,11-14,33-36,39,42-44,67H,7-10,15-32,50-52H2,2-5H3,(H,53,54,55,56)/t36?,39-,42-,43-,44-/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
24833742#48308
24833740#48598

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: 31; CDK 2.12 · 2026-08-19
Topological polar surface area: 285.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1000.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.74; 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 · 24833214