Structure of molecule 50709

Molecule card · MolClass #50709

17504125

17504125: 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
17504125Mitochondrial Fusion · compound_name
MolClass ID
50709
InChIKey
HBRWNEQZJDVVGI-UHFFFAOYSA-N
Canonical SMILES
Cc4cccc(NC(N=Nc3c(O)n(CN1CCOCC1)c2ccccc23)=S)c4(C)
Standard InChI
InChI=1S/C22H25N5O2S/c1-15-6-5-8-18(16(15)2)23-22(30)25-24-20-17-7-3-4-9-19(17)27(21(20)28)14-26-10-12-29-13-11-26/h3-9,28H,10-14H2,1-2H3,(H,23,30)
Stored Murcko scaffold
N(=Nc1cn(c2ccccc12)CN3CCOCC3)[CH]Nc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
106.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
423.533 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.964
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 · 17504125