Molecule card · MolClass #8862

4335-09-5

4335-09-5: 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: 8862
InChIKey: STOOUUMSJPLRNI-ITEZJMJWSA-N
Canonical SMILES: Nc5c(N=Nc1ccc(cc1)[N+](=O)[O-])c(cc6cc(c(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)cc4)c(O)c56)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C34H24N8O10S2/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52)/b37-36+,40-38+,41-39+
Stored Murcko scaffold: N(=Nc1ccc(cc1)-c2ccc(N=Nc3ccc4ccc(N=Nc5ccccc5)cc4c3)cc2)c6ccccc6

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 309.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 768.735 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.033; 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 · 4335-09-5