Structure of molecule 51987

Molecule card · MolClass #51987

7974907

7974907: 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
7974907Mitochondrial Fusion · compound_name
MolClass ID
51987
InChIKey
HCEJYOCZRGKHPM-UHFFFAOYSA-N
Canonical SMILES
COc3ccc4CCc2c(nc(NC(=O)c1cccs1)s2)c4(c3)
Standard InChI
InChI=1S/C17H14N2O2S2/c1-21-11-6-4-10-5-7-13-15(12(10)9-11)18-17(23-13)19-16(20)14-3-2-8-22-14/h2-4,6,8-9H,5,7H2,1H3,(H,18,19,20)
Stored Murcko scaffold
n1c(sc2c1-c3ccccc3CC2)N[CH]c4sccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
107.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.438 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.159
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 · 7974907