Structure of molecule 43240

Molecule card · MolClass #43240

17509654

17509654: 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
17509654Mitochondrial Fusion · compound_name
MolClass ID
43240
InChIKey
WGWKZRBUEGAIQL-UHFFFAOYSA-N
Canonical SMILES
Cc5cncn5(CCc1nc2c4ccccc4(nc(n2(n1))SCC(=O)Nc3cccc(c3)Cl))
Standard InChI
InChI=1S/C23H20ClN7OS/c1-15-12-25-14-30(15)10-9-20-28-22-18-7-2-3-8-19(18)27-23(31(22)29-20)33-13-21(32)26-17-6-4-5-16(24)11-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,26,32)
Stored Murcko scaffold
n1ccn(c1)CCc2nc3c4ccccc4nc(SC[CH]Nc5ccccc5)n3n2

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
6
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
115.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
477.971 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.635
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 · 17509654