Molecule card · MolClass #8856

2611-82-7

2611-82-7: 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: 8856
InChIKey: JZGWEIPJUAIDHM-QURGRASLSA-N
Canonical SMILES: Oc4ccc1cc(cc(c1c4(N=Nc2ccc(c3ccccc23)S(=O)(=O)O))S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+
Stored Murcko scaffold: N(=Nc1cccc2ccccc12)c3cccc4ccccc34

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.

915-67-3#4078
2611-82-7#5113

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 233.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.048; 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 · 2611-82-7