Structure of molecule 51038

Molecule card · MolClass #51038

17412613

17412613: 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
17412613Mitochondrial Fusion · compound_name
MolClass ID
51038
InChIKey
BIISDPKVGXJLEW-ZVHZXABRSA-N
Canonical SMILES
CCOc2cc(ccc2(OC(=O)c1cccs1))C=NNC(=O)COc3ccccc3(C)
Standard InChI
InChI=1S/C23H22N2O5S/c1-3-28-20-13-17(10-11-19(20)30-23(27)21-9-6-12-31-21)14-24-25-22(26)15-29-18-8-5-4-7-16(18)2/h4-14H,3,15H2,1-2H3,(H,25,26)/b24-14+
Stored Murcko scaffold
N(=Cc1ccc(O[CH]c2sccc2)cc1)N[CH]COc3ccccc3

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
4
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
114.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
438.498 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.536
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 · 17412613