Structure of molecule 38224

Molecule card · MolClass #38224

24809727

24809727: 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
24809727Mitochondrial Fusion · compound_name
MolClass ID
38224
InChIKey
NCODQBRTUJNSGU-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc2OC=C(C(=O)c2(c1))C4C(=C(C)N=C3CCCC(O)=C34)C(=O)OCC5CCCO5
Standard InChI
InChI=1S/C26H27NO6/c1-14-8-9-21-17(11-14)25(29)18(13-32-21)23-22(26(30)33-12-16-5-4-10-31-16)15(2)27-19-6-3-7-20(28)24(19)23/h8-9,11,13,16,23,28H,3-7,10,12H2,1-2H3
Stored Murcko scaffold
N=1C=C([CH]OCC2OCCC2)C(C3=COc4ccccc4[CH]3)C5=CCCCC15

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
94.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.37
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 · 24809727