Structure of molecule 46662

Molecule card · MolClass #46662

4252138

4252138: 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
4252138Mitochondrial Fusion · compound_name
MolClass ID
46662
InChIKey
SUYDKJWROHQYPF-PGMHBOJBSA-N
Canonical SMILES
CCOC(=O)c1ccc(cc1)NC(=O)CCN=C2C(=O)C(O)=C2N3CCCC3
Standard InChI
InChI=1S/C20H23N3O5/c1-2-28-20(27)13-5-7-14(8-6-13)22-15(24)9-10-21-16-17(19(26)18(16)25)23-11-3-4-12-23/h5-8,26H,2-4,9-12H2,1H3,(H,22,24)/b21-16-
Stored Murcko scaffold
N(=C1[CH]C=C1N2CCCC2)CC[CH]Nc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
108.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.414 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.471
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 · 4252138