Structure of molecule 44826

Molecule card · MolClass #44826

14728763

14728763: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14728763Mitochondrial Fusion · compound_name
MolClass ID
44826
InChIKey
RBUXHWQBQOTTSJ-WQDXIGEJSA-O
Canonical SMILES
C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(CCCC[N+])nn3)N4CCN(CC4)C(=O)C(C)n5cc(CCC(=O)O)nn5
Standard InChI
InChI=1S/C40H63N15O7/c1-5-22-60-24-26-62-27-25-61-23-13-42-38-43-39(52-18-14-50(15-19-52)36(58)31(4)54-28-33(47-48-54)10-11-34(56)57)45-40(44-38)53-20-16-51(17-21-53)37(59)35(30(3)6-2)55-29-32(46-49-55)9-7-8-12-41/h1,28-31,35H,6-27,41H2,2-4H3,(H,56,57)(H,42,43,44,45)/p+1/t30-,31-,35-/m0/s1
Stored Murcko scaffold
n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]Cn5nncc5)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
19
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
28
CDK 2.12 · 2026-08-19
Topological polar surface area
251.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
867.034 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.221
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 · 14728763