Molecule card · MolClass #44756

14728828

14728828: 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: 14728828Mitochondrial Fusion · compound_name
MolClass ID: 44756
InChIKey: ZPORVECEASVJSS-UEQQSRGXSA-O
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(CCCN=C(N)[N+])nn3)N4CCN(CC4)C(=O)C(Cc5ccc(O)cc5)n6cc(CCO)nn6
Standard InChI: InChI=1S/C45H67N17O7/c1-4-24-67-26-28-69-29-27-68-25-14-49-43-50-44(59-19-15-57(16-20-59)40(65)38(30-34-8-10-37(64)11-9-34)61-31-36(12-23-63)54-55-61)52-45(51-43)60-21-17-58(18-22-60)41(66)39(33(3)5-2)62-32-35(53-56-62)7-6-13-48-42(46)47/h1,8-11,31-33,38-39,63-64H,5-7,12-30H2,2-3H3,(H4,46,47,48)(H,49,50,51,52)/p+1/t33-,38-,39-/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.

14728835#44785
14728890#46749
24833214#48258
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: 29; CDK 2.12 · 2026-08-19
Topological polar surface area: 293.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 959.133 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.17; 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 · 14728828