Molecule card · MolClass #47272

24834017

24834017: 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: 24834017Mitochondrial Fusion · compound_name
MolClass ID: 47272
InChIKey: XGRJWIFYZHNHIW-ZWYLAJQPSA-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)Cc6ccc(O)cc6
Standard InChI: InChI=1S/C48H72N16O8/c1-6-23-70-25-27-72-28-26-71-24-14-51-46-52-47(54-48(53-46)62-21-17-60(18-22-62)45(69)43(34(5)7-2)64-32-40(56-58-64)37(49)29-33(3)4)61-19-15-59(16-20-61)44(68)41(12-13-42(66)67)63-31-39(55-57-63)38(50)30-35-8-10-36(65)11-9-35/h1,8-11,31-34,37-38,41,43,65H,7,12-30,49-50H2,2-5H3,(H,66,67)(H,51,52,53,54)/t34-,37?,38?,41-,43?/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
24833230#46097
24833726#47231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 22; 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: 296.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1001.19 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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 · 24834017