Molecule card · MolClass #20070

1596

1596: 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: 20070
InChIKey: CWLVNFRXPCBYGB-YMXDCFFPSA-N
Canonical SMILES: CC(=O)NC3=C(CCc1ccccc1)C=CN(CC(=O)NC2CCCN(C(=N)N)C2(O))C3(=O)
Standard InChI: InChI=1S/C23H30N6O4/c1-15(30)26-20-17(10-9-16-6-3-2-4-7-16)11-13-28(22(20)33)14-19(31)27-18-8-5-12-29(21(18)32)23(24)25/h2-4,6-7,11,13,18,21,32H,5,8-10,12,14H2,1H3,(H3,24,25)(H,26,30)(H,27,31)/t18-,21?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCC2=C[CH]N(C=C2)C[CH]NC3CNCCC3

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.

1592#20066
2888#21308

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.455; 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 · 1596