Structure of molecule 9045

Molecule card · MolClass #9045

6637-88-3

6637-88-3: 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
9045
InChIKey
QYRKLZKJMKCVSE-HSBKYFPUSA-N
Canonical SMILES
Cc4cc(c(N)c(N=Nc1ccc(cc1(C))c3ccc(N=Nc2ccc(O)c(c2)C(=O)O)c(C)c3)c4(N))S(=O)(=O)O
Standard InChI
InChI=1S/C28H26N6O6S/c1-14-10-17(4-7-21(14)32-31-19-6-9-23(35)20(13-19)28(36)37)18-5-8-22(15(2)11-18)33-34-27-25(29)16(3)12-24(26(27)30)41(38,39)40/h4-13,35H,29-30H2,1-3H3,(H,36,37)(H,38,39,40)/b32-31+,34-33+
Stored Murcko scaffold
N(=Nc1ccc(cc1)-c2ccc(N=Nc3ccccc3)cc2)c4ccccc4

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
221.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
574.61 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.761
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.

  • Ames Categorization

    Dataset #6 · 6637-88-3