Structure of molecule 19863

Molecule card · MolClass #19863

1374

1374: 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
19863
InChIKey
ZLUVBHBXQYRUJC-UHFFFAOYSA-N
Canonical SMILES
NC(=N)N1CCc2ccc(cc2(C1))OC(C(=O)O)c3ccc(cc3)OC4CCOCC4
Standard InChI
InChI=1S/C23H27N3O5/c24-23(25)26-10-7-15-1-6-20(13-17(15)14-26)31-21(22(27)28)16-2-4-18(5-3-16)30-19-8-11-29-12-9-19/h1-6,13,19,21H,7-12,14H2,(H3,24,25)(H,27,28)
Stored Murcko scaffold
O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CCOCC4)cc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
118.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
425.478 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.196
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 · 1374