Molecule card · MolClass #8849

1937-37-7

1937-37-7: 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: 8849
InChIKey: ATFARZXNCCWOKJ-MGDYUOCISA-N
Canonical SMILES: Nc6ccc(N=Nc1ccc(cc1)c2ccc(cc2)N=Nc3c(N)c5c(cc3S(=O)(=O)O)cc(c(N=Nc4ccccc4)c5(O))S(=O)(=O)O)c(N)c6
Standard InChI: InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50)/b41-38+,42-40+,43-39+
Stored Murcko scaffold: N(=Nc1ccc(cc1)-c2ccc(N=Nc3ccc4ccc(N=Nc5ccccc5)cc4c3)cc2)c6ccccc6

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: 16; 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: 297.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 737.768 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.913; 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 · 1937-37-7