Structure of molecule 3691

Molecule card · MolClass #3691

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
3691
InChIKey
ZPTZVNALDNIANP-UHFFFAOYSA-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)
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.

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 Ų
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 3811-71-0