Structure of molecule 49832

Molecule card · MolClass #49832

24779778

24779778: 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
24779778Mitochondrial Fusion · compound_name
MolClass ID
49832
InChIKey
MPLGDSFIYKRRDN-YWEHKCAJSA-N
Canonical SMILES
CC(C)(C)C2CC(OCc1ccc(CO)cc1)OC(=C2)C(=O)N3CCN(CC3)Cc4ccc5OCOc5(c4)
Standard InChI
InChI=1S/C30H38N2O6/c1-30(2,3)24-15-27(38-28(16-24)35-19-22-6-4-21(18-33)5-7-22)29(34)32-12-10-31(11-13-32)17-23-8-9-25-26(14-23)37-20-36-25/h4-9,14-15,24,28,33H,10-13,16-20H2,1-3H3/t24-,28+/m1/s1
Stored Murcko scaffold
O1c2ccc(cc2OC1)CN3CCN([CH]C=4OC(OCc5ccccc5)CCC4)CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
80.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
522.634 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.587
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 · 24779778