Molecule card · MolClass #19057

547

547: 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: 19057
InChIKey: YCUWTOXSHXBGEF-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)NCCOc3cc(ccc3(CCC(=O)O))C(=N)N
Standard InChI: InChI=1S/C26H33N5O5/c1-17(27)31-13-10-22(11-14-31)36-21-7-4-19(5-8-21)26(34)30-12-15-35-23-16-20(25(28)29)3-2-18(23)6-9-24(32)33/h2-5,7-8,16,22,27H,6,9-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33)
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.

544#19054
4184#22538
4607#22946

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.669; 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 · 547