Molecule card · MolClass #4438

10169-02-5

10169-02-5: 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: 4438
InChIKey: CPERTUHFXCKOES-UHFFFAOYSA-N
Canonical SMILES: Oc6ccc1ccccc1c6(N=Nc5ccc(c2ccc(cc2S(=O)(=O)O)N=Nc4c(O)ccc3ccccc34)c(c5)S(=O)(=O)O)
Standard InChI: InChI=1S/C32H22N4O8S2/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38/h1-18,37-38H,(H,39,40,41)(H,42,43,44)
Stored Murcko scaffold: N(=Nc1cccc2ccccc12)c3ccc(cc3)-c4ccc(N=Nc5cccc6ccccc56)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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.106; 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.

Toxicity Benchmark
Dataset #5 · 10169-02-5