Molecule card · MolClass #3562

1937-35-5

1937-35-5: 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: 3562
InChIKey: KXXRNNGEMNIAFA-UHFFFAOYSA-N
Canonical SMILES: Nc6ccc1cc(cc(O)c1c6(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4cc(c5ccccc5(c4(N)))S(=O)(=O)O))S(=O)(=O)O
Standard InChI: InChI=1S/C32H24N6O7S2/c33-26-14-9-20-15-23(46(40,41)42)16-28(39)30(20)32(26)38-36-22-12-7-19(8-13-22)18-5-10-21(11-6-18)35-37-27-17-29(47(43,44)45)24-3-1-2-4-25(24)31(27)34/h1-17,39H,33-34H2,(H,40,41,42)(H,43,44,45)
Stored Murcko scaffold: N(=Nc1ccc2ccccc2c1)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.

1937-35-5#8025

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 247.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 668.702 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.878; 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 · 1937-35-5