Molecule card · MolClass #6461

573-58-0

573-58-0: 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: 6461
InChIKey: HFHIDKQMGIGARX-UHFFFAOYSA-N
Canonical SMILES: Nc1c(cc(c2ccccc12)S(=O)(=O)O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6(c5(N)))S(=O)(=O)O
Standard InChI: InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)
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
2429-71-2#6227
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 226.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 652.703 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.284; 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 · 573-58-0