Structure of molecule 4411

Molecule card · MolClass #4411

6428-31-5

6428-31-5: 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
4411
InChIKey
YILRCDLYJGTFTH-UHFFFAOYSA-N
Canonical SMILES
Nc6ccc(N=Nc1ccc(cc1)N=Nc2c(N)c5c(cc2S(=O)(=O)O)cc(c(N=Nc3ccc(cc3)N=Nc4ccc(N)cc4(N))c5(O))S(=O)(=O)O)c(N)c6
Standard InChI
InChI=1S/C34H29N13O7S2/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38/h1-16,48H,35-39H2,(H,49,50,51)(H,52,53,54)
Stored Murcko scaffold
N(=Nc1ccc(N=Nc2ccc3ccc(N=Nc4ccc(N=Nc5ccccc5)cc4)cc3c2)cc1)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
20
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
374.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
795.81 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.457
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 · 6428-31-5