Molecule card · MolClass #8674

3811-71-0

3811-71-0: 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: 8674
InChIKey: ZPTZVNALDNIANP-GMHCBVOVSA-N
Canonical SMILES: Nc4cc(N)c(cc4(N=Nc1ccc(cc1)c2ccc(cc2)N=Nc3ccc(O)c(c3)C(=O)O))N=Nc5ccc(cc5)S(=O)(=O)O
Standard InChI: InChI=1S/C31H24N8O6S/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-30(40)25(15-23)31(41)42/h1-17,40H,32-33H2,(H,41,42)(H,43,44,45)/b37-34+,38-35+,39-36+
Stored Murcko scaffold: N(=Nc1ccc(cc1)-c2ccc(N=Nc3cccc(N=Nc4ccccc4)c3)cc2)c5ccccc5

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.

3811-71-0#3691

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 246.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 636.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.914; 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 · 3811-71-0