Structure of molecule 3821

Molecule card · MolClass #3821

3626-29-7

3626-29-7: 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
3821
InChIKey
AUTINFVSBXCWKB-UHFFFAOYSA-N
Canonical SMILES
OC(=O)c1cc(ccc1(O))N=Nc2ccc(cc2)c3ccc(cc3)N=Nc5ccc(N=Nc4ccc(O)c(c4)C(=O)O)c6cc(ccc56)S(=O)(=O)O
Standard InChI
InChI=1S/C36H24N6O9S/c43-33-15-9-24(17-29(33)35(45)46)39-37-22-5-1-20(2-6-22)21-3-7-23(8-4-21)38-41-31-13-14-32(28-19-26(52(49,50)51)11-12-27(28)31)42-40-25-10-16-34(44)30(18-25)36(47)48/h1-19,43-44H,(H,45,46)(H,47,48)(H,49,50,51)
Stored Murcko scaffold
N(=Nc1ccc(cc1)-c2ccc(N=Nc3ccc(N=Nc4ccccc4)c5ccccc35)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
251.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
716.678 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.452
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 · 3626-29-7