Molecule card · MolClass #8031

6548-29-4

6548-29-4: 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: 8031
InChIKey: FXVPOIQQSVLCLD-HVMBLDELSA-N
Canonical SMILES: Nc5c(N=Nc1ccc(cc1Cl)c4ccc(N=Nc3c(N)c(cc2cc(ccc23)S(=O)(=O)O)S(=O)(=O)O)c(c4)Cl)c6ccc(cc6(cc5S(=O)(=O)O))S(=O)(=O)O
Standard InChI: InChI=1S/C32H22Cl2N6O12S4/c33-23-11-15(1-7-25(23)37-39-31-21-5-3-19(53(41,42)43)9-17(21)13-27(29(31)35)55(47,48)49)16-2-8-26(24(34)12-16)38-40-32-22-6-4-20(54(44,45)46)10-18(22)14-28(30(32)36)56(50,51)52/h1-14H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b39-37+,40-38+
Stored Murcko scaffold: N(=Nc1cccc2ccccc12)c3ccc(cc3)-c4ccc(N=Nc5cccc6ccccc56)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 352.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 881.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.29; 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 · 6548-29-4