Structure of molecule 46360

Molecule card · MolClass #46360

24791547

24791547: 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
24791547Mitochondrial Fusion · compound_name
MolClass ID
46360
InChIKey
LDQXYWMYZSUTQV-NUGSKGIGSA-N
Canonical SMILES
Nc1nonc1n4nnc(C(=O)NN=Cc2cccc(c2)Cl)c4(CSc3ccc(cc3)Cl)
Standard InChI
InChI=1S/C19H14Cl2N8O2S/c20-12-4-6-14(7-5-12)32-10-15-16(24-28-29(15)18-17(22)26-31-27-18)19(30)25-23-9-11-2-1-3-13(21)8-11/h1-9H,10H2,(H2,22,26)(H,25,30)/b23-9+
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
489.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.767
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24791547