Molecule card · MolClass #46097

24833230

24833230: 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: 24833230Mitochondrial Fusion · compound_name
MolClass ID: 46097
InChIKey: YPJXCLWZLAWTBH-WKBMTDKJSA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(nn3)C(N)Cc4ccc(O)cc4)N5CCN(CC5)C(=O)C(CCCCN)n6cc(nn6)C(N)CO
Standard InChI: InChI=1S/C46H71N17O7/c1-4-23-68-25-27-70-28-26-69-24-14-50-44-51-45(60-19-15-58(16-20-60)42(66)40(8-6-7-13-47)62-30-39(55-56-62)37(49)32-64)53-46(52-44)61-21-17-59(18-22-61)43(67)41(33(3)5-2)63-31-38(54-57-63)36(48)29-34-9-11-35(65)12-10-34/h1,9-12,30-31,33,36-37,40-41,64-65H,5-8,13-29,32,47-49H2,2-3H3,(H,50,51,52,53)/t33-,36-,37-,40-,41-/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]Cn5nnc(c5)CCc6ccccc6)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.

24833989#46089
24833726#47231
24834017#47272

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: 0.173; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24833230