Structure of molecule 46335

Molecule card · MolClass #46335

24782053

24782053: 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
24782053Mitochondrial Fusion · compound_name
MolClass ID
46335
InChIKey
GLQPPWCSQFOGQM-AUEPDCJTSA-N
Canonical SMILES
Cc1ccc(cc1)C=NNC(=O)c3nnn(c3(CSc2ccc(cc2)Cl))c4nonc4(N)
Standard InChI
InChI=1S/C20H17ClN8O2S/c1-12-2-4-13(5-3-12)10-23-25-20(30)17-16(11-32-15-8-6-14(21)7-9-15)29(28-24-17)19-18(22)26-31-27-19/h2-10H,11H2,1H3,(H2,22,26)(H,25,30)/b23-10+
Stored Murcko scaffold
n1nn(-c2nonc2)c(c1[CH]NN=Cc3ccccc3)CSc4ccccc4

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
162.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
468.921 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.582
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 · 24782053