Molecule card · MolClass #6751

3626-28-6

3626-28-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 6751
InChIKey: SVDFQQGETUITSO-UHFFFAOYSA-N
Canonical SMILES: Nc5c(N=Nc1ccc(cc1)c2ccc(cc2)N=Nc3ccc(O)cc3)c(cc6cc(c(N=Nc4ccccc4)c(O)c56)S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C34H25N7O8S2/c35-31-30-22(19-29(51(47,48)49)33(34(30)43)41-38-23-4-2-1-3-5-23)18-28(50(44,45)46)32(31)40-39-25-12-8-21(9-13-25)20-6-10-24(11-7-20)36-37-26-14-16-27(42)17-15-26/h1-19,42-43H,35H2,(H,44,45,46)(H,47,48,49)
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: 15; 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: 266.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 723.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.141; 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 · 3626-28-6