Molecule card · MolClass #22538

4184

4184: 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: 22538
InChIKey: CGIQEVKSRVRGBR-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)NCCOc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C23H29N5O3/c1-16(24)28-12-9-20(10-13-28)31-19-7-5-17(6-8-19)23(29)27-11-14-30-21-4-2-3-18(15-21)22(25)26/h2-8,15,20,24H,9-14H2,1H3,(H3,25,26)(H,27,29)
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
547#19057
4607#22946

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.073; 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 · 4184