Structure of molecule 38542

Molecule card · MolClass #38542

14746224

14746224: 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
14746224Mitochondrial Fusion · compound_name
MolClass ID
38542
InChIKey
YGCQRVMVJWRURD-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C(=O)CN3c2ccccc2N4N=C(CCC(=O)O)C(=O)N=C34
Standard InChI
InChI=1S/C22H20N4O6/c1-31-18-9-7-13(11-19(18)32-2)17(27)12-25-15-5-3-4-6-16(15)26-22(25)23-21(30)14(24-26)8-10-20(28)29/h3-7,9,11H,8,10,12H2,1-2H3,(H,28,29)
Stored Murcko scaffold
N=1[CH]C=NN2C1N(c3ccccc32)C[CH]c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
121.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.518
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 · 14746224