Molecule card · MolClass #23258

4936

4936: 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: 23258
InChIKey: WUJDCZADSIDIKU-UHFFFAOYSA-N
Canonical SMILES: CC4=CN=C(NCCc1ccccc1)C(=O)N4(CC(=O)NCc3c(C)ncn3(CC(=O)NC2CCCNC2))
Standard InChI: InChI=1S/C27H36N8O3/c1-19-13-31-26(29-12-10-21-7-4-3-5-8-21)27(38)35(19)17-24(36)30-15-23-20(2)32-18-34(23)16-25(37)33-22-9-6-11-28-14-22/h3-5,7-8,13,18,22,28H,6,9-12,14-17H2,1-2H3,(H,29,31)(H,30,36)(H,33,37)
Stored Murcko scaffold: n1cc(n(c1)C[CH]NC2CNCCC2)CN[CH]CN3C=CN=C([CH]3)NCCc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.691; 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 · 4936