Molecule card · MolClass #6227

2429-71-2

2429-71-2: 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: 6227
InChIKey: HHIMHPSTBORQAB-UHFFFAOYSA-N
Canonical SMILES: COc3cc(ccc3(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)O))c6ccc(N=Nc4cc(c5ccccc5(c4(O)))S(=O)(=O)O)c(c6)OC
Standard InChI: InChI=1S/C34H26N4O10S2/c1-47-29-15-19(11-13-25(29)35-37-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)39)20-12-14-26(30(16-20)48-2)36-38-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)
Stored Murcko scaffold: N(=Nc1ccc2ccccc2c1)c3ccc(cc3)-c4ccc(N=Nc5ccc6ccccc6c5)cc4

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.

2150-54-1#2539
314-13-6#2752
992-59-6#3525
72-57-1#3801
6449-35-0#5469
573-58-0#6461
2429-73-4#7021
6449-35-0#7502
2429-71-2#8553
2150-54-1#8820
2429-73-4#8851
2610-05-1#8854
314-13-6#8858
573-58-0#8865
72-57-1#8869
13816#11220
103770695#25125
103616862#25182
[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc(c2ccc(N=Nc3ccc(cc3OC)c3ccc(N=Nc4ccc5c(cc(c(N)c5c4O)S([O-])(=O)=O)S([O-])(=O)=O)c(OC)c3)c(O)c2c1N)S([O-])(=O)=O#155399

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 233.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 714.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.936; 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.

Toxicity Benchmark
Dataset #5 · 2429-71-2