Molecule card · MolClass #19054

544

544: 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: 19054
InChIKey: UZCARNYAIZMPIH-HXUWFJFHSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)NC(COc3cc(ccc3(CC(=O)C(=O)O))C(=N)N)CC(=O)O
Standard InChI: InChI=1S/C28H33N5O8/c1-16(29)33-10-8-22(9-11-33)41-21-6-4-17(5-7-21)27(37)32-20(14-25(35)36)15-40-24-13-19(26(30)31)3-2-18(24)12-23(34)28(38)39/h2-7,13,20,22,29H,8-12,14-15H2,1H3,(H3,30,31)(H,32,37)(H,35,36)(H,38,39)/t20-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)CCN[CH]c2ccc(OC3CCNCC3)cc2

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.

547#19057
4184#22538
4607#22946

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 216.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 567.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.731; 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 · 544