Structure of molecule 19143

Molecule card · MolClass #19143

633

633: 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
19143
InChIKey
KAOBTIAENRLCHJ-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)OC(C(=O)Nc2ccc(cc2Br)C(=O)N3CCCC3)c4ccccc4
Standard InChI
InChI=1S/C26H25BrN4O3/c27-21-16-19(26(33)31-13-4-5-14-31)11-12-22(21)30-25(32)23(17-7-2-1-3-8-17)34-20-10-6-9-18(15-20)24(28)29/h1-3,6-12,15-16,23H,4-5,13-14H2,(H3,28,29)(H,30,32)
Stored Murcko scaffold
O(c1ccccc1)C([CH]Nc2ccc(cc2)[CH]N3CCCC3)c4ccccc4

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
108.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
521.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.711
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 · 633