Molecule card · MolClass #22571

4219

4219: 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: 22571
InChIKey: PLAJAOHXCUUQEL-MXQSGTKOSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CCCC1(C(=O)NC(C=O)CCCN=C(N)N))c3cccc2ccccc23
Standard InChI: InChI=1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t19?,22-,23-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)cccc2C[CH]N3CCCC3

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.

938#19427
1004#19493
4982#23301

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.678; 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 · 4219