Molecule card · MolClass #20819

2371

2371: 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: 20819
InChIKey: PILHGSGBSPLDRI-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1cccc(c1)Oc3nc(nc2NCC(=O)Nc23)Oc4cc(ccc4(O))C(=N)N
Standard InChI: InChI=1S/C22H21N7O5/c1-29(2)21(32)12-4-3-5-13(8-12)33-20-17-19(25-10-16(31)26-17)27-22(28-20)34-15-9-11(18(23)24)6-7-14(15)30/h3-9,30H,10H2,1-2H3,(H3,23,24)(H,26,31)(H,25,27,28)
Stored Murcko scaffold: n1c(nc2NC[CH]Nc2c1Oc3ccccc3)Oc4ccccc4

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.

4481#22825

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 175.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.149; 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 · 2371