Molecule card · MolClass #8388

6473-13-8

6473-13-8: 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: 8388
InChIKey: SNOKTOUJNTYKIE-XBDKZKNVSA-N
Canonical SMILES: Nc8ccc(N=Nc6ccc7cc(c(N=Nc1ccc(cc1)Nc2ccc(cc2S(=O)(=O)O)N=Nc3c(O)c4cc(ccc4(cc3S(=O)(=O)O))N=Nc5ccc(N)cc5(N))c(O)c7(c6))S(=O)(=O)O)c(N)c8
Standard InChI: InChI=1S/C44H35N13O11S3/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b54-51+,55-52+,56-50+,57-53+
Stored Murcko scaffold: N(=Nc1ccc2ccc(N=Nc3ccc(cc3)Nc4ccc(N=Nc5ccc6ccc(N=Nc7ccccc7)cc6c5)cc4)cc2c1)c8ccccc8

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.

6473-13-8#5064

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 24; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 443.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1018.029 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.227; 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 · 6473-13-8