Molecule card · MolClass #20832

2384

2384: 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: 20832
InChIKey: IKOPFZLRBYCQSH-UHFFFAOYSA-N
Canonical SMILES: Cc3nc1c(nc(nc1n3(Cc2ccccc2))Oc4cccc(c4)C(=O)N(C)C)Oc5cc(ccc5(O))C(=N)N
Standard InChI: InChI=1S/C29H27N7O4/c1-17-32-24-26(36(17)16-18-8-5-4-6-9-18)33-29(39-21-11-7-10-20(14-21)28(38)35(2)3)34-27(24)40-23-15-19(25(30)31)12-13-22(23)37/h4-15,37H,16H2,1-3H3,(H3,30,31)
Stored Murcko scaffold: n1cn(c2nc(nc(Oc3ccccc3)c12)Oc4ccccc4)Cc5ccccc5

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.

614#19124

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.903; 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.

Thrombin Molecule Binding
Dataset #14 · 2384