Molecule card · MolClass #3153

2586-60-9

2586-60-9: 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: 3153
InChIKey: MPTZYMIJXLJHHT-UHFFFAOYSA-N
Canonical SMILES: Nc6ccc1cc(cc(O)c1c6(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc5c(N)ccc4cc(cc(O)c45)S(=O)(=O)O))S(=O)(=O)O
Standard InChI: InChI=1S/C32H24N6O8S2/c33-25-11-5-19-13-23(47(41,42)43)15-27(39)29(19)31(25)37-35-21-7-1-17(2-8-21)18-3-9-22(10-4-18)36-38-32-26(34)12-6-20-14-24(48(44,45)46)16-28(40)30(20)32/h1-16,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)
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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 267.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 684.702 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.472; 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.

Toxicity Benchmark
Dataset #5 · 2586-60-9