Structure of molecule 13150

Molecule card · MolClass #13150

1918385

1918385: 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

MolClass ID
13150
InChIKey
BZNWUTQSZIDLSJ-MDZDMXLPSA-N
Canonical SMILES
OS(=O)(=O)c2cc(ccc2(C=Cc1ccccc1))n4nc5ccc3c(cccc3S(=O)(=O)O)c5(n4)
Standard InChI
InChI=1S/C24H17N3O6S2/c28-34(29,30)22-8-4-7-20-19(22)13-14-21-24(20)26-27(25-21)18-12-11-17(23(15-18)35(31,32)33)10-9-16-5-2-1-3-6-16/h1-15H,(H,28,29,30)(H,31,32,33)/b10-9+
Stored Murcko scaffold
n1c2ccc3ccccc3c2nn1-c4ccc(C=Cc5ccccc5)cc4

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
156.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
507.541 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.175
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1918385