Molecule card · MolClass #20775

2326

2326: 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: 20775
InChIKey: UJKVEAALZSDOIJ-CWDLOFLHSA-N
Canonical SMILES: CCN(CC)C(=O)c1cccc(c1)c2ccc3CC4C(c3(c2))C(CCCCC(=N)N)C(=O)N4(C(=O)OC)
Standard InChI: InChI=1S/C29H36N4O4/c1-4-32(5-2)27(34)21-10-8-9-18(15-21)19-13-14-20-17-24-26(23(20)16-19)22(11-6-7-12-25(30)31)28(35)33(24)29(36)37-3/h8-10,13-16,22,24,26H,4-7,11-12,17H2,1-3H3,(H3,30,31)/t22-,24+,26+/m1/s1
Stored Murcko scaffold: [N]1[CH]CC2c3cc(ccc3CC12)-c4ccccc4

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.

379#18892
394#18907
399#18912
424#18937

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.157; 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 · 2326