Molecule card · MolClass #4656

16090-02-1

16090-02-1: 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: 4656
InChIKey: YGUMVDWOQQJBGA-UHFFFAOYSA-N
Canonical SMILES: OS(=O)(=O)c5cc(ccc5(C=Cc1ccc(cc1S(=O)(=O)O)Nc3nc(Nc2ccccc2)nc(n3)N4CCOCC4))Nc7nc(Nc6ccccc6)nc(n7)N8CCOCC8
Standard InChI: InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
Stored Murcko scaffold: n1c(nc(nc1Nc2ccc(C=Cc3ccc(cc3)Nc4nc(nc(n4)N5CCOCC5)Nc6ccccc6)cc2)N7CCOCC7)Nc8ccccc8

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.

16090-02-1#8219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 20; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 275.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 880.955 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.25; 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 · 16090-02-1