Structure of molecule 44798

Molecule card · MolClass #44798

24826059

24826059: 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
24826059Mitochondrial Fusion · compound_name
MolClass ID
44798
InChIKey
DDDLQKAFLLKVKU-KNTRCKAVSA-N
Canonical SMILES
CCOC(=O)C2=C(C)N=C(C)C(=C(O)OCC)C2(C(=O)OCC(=O)N(C)C1CCS(=O)(=O)C1)
Standard InChI
InChI=1S/C21H30N2O9S/c1-6-30-19(25)16-12(3)22-13(4)17(20(26)31-7-2)18(16)21(27)32-10-15(24)23(5)14-8-9-33(28,29)11-14/h14,18,25H,6-11H2,1-5H3/b19-16+
Stored Murcko scaffold
N=1C=CC([CH]OC[CH][N]C2CSCC2)[CH]C1

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
157.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
486.538 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.419
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 · 24826059