Molecule card · MolClass #7502

6449-35-0

6449-35-0: 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: 7502
InChIKey: DAUWYVUKZMSMCP-NFSGFYSESA-N
Canonical SMILES: COc3cc(ccc3(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)O))c6ccc(N=Nc4c(O)c5ccc(N)cc5(cc4S(=O)(=O)O))c(c6)OC
Standard InChI: InChI=1S/C34H27N5O10S2/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)/b38-36+,39-37+
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
573-58-0#6461
2429-73-4#7021
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: 13; 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: 259.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 729.739 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.119; 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.

Ames Categorization
Dataset #6 · 6449-35-0