Structure of molecule 38145

Molecule card · MolClass #38145

26719693

26719693: 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
26719693Mitochondrial Fusion · compound_name
MolClass ID
38145
InChIKey
ZDZOTLJHXYCWBA-BSEPLHNVSA-N
Canonical SMILES
CC(=O)OC36(COC6(CC(O)C2(C)(C(=O)C(O)C4=C(C)C(CC(O)(C(OC(=O)c1ccccc1)C23)C4(C)(C))OC(=O)C(O)C(NC(=O)OC(C)(C)C)c5ccccc5)))
Standard InChI
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43-/m0/s1
Stored Murcko scaffold
O([CH]c1ccccc1)C2C3CC(=CC(O[CH]CCc4ccccc4)C3)C[CH]C5CCC6OCC6C25

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
224.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
807.881 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.405
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 · 26719693