Structure of molecule 51152

Molecule card · MolClass #51152

17406702

17406702: 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
17406702Mitochondrial Fusion · compound_name
MolClass ID
51152
InChIKey
SZBCJUOOURRSEM-CMDGGOBGSA-N
Canonical SMILES
CCOC(=O)c2c(C)c(C(=O)OC(C)C)c(NC(=O)C=Cc1cnn(C)c1(C))s2
Standard InChI
InChI=1S/C20H25N3O5S/c1-7-27-20(26)17-12(4)16(19(25)28-11(2)3)18(29-17)22-15(24)9-8-14-10-21-23(6)13(14)5/h8-11H,7H2,1-6H3,(H,22,24)/b9-8+
Stored Murcko scaffold
n1cc(C=C[CH]Nc2sccc2)c[nH]1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
127.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.496 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.754
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 · 17406702