Structure of molecule 52436

Molecule card · MolClass #52436

856004

856004: 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
856004Mitochondrial Fusion · compound_name
MolClass ID
52436
InChIKey
KGTDEFNGEJUMEB-GHRIWEEISA-N
Canonical SMILES
CCOC(=O)C2=C(C)N=C(C)C(=C(O)OC)C2(c1cccc(c1Cl)Cl)
Standard InChI
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,22H,5H2,1-4H3/b17-13+
Stored Murcko scaffold
N=1C=CC([CH]C1)c2ccccc2

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
5
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
68.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.254 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.998
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 · 856004