Molecule card · MolClass #20187

1713

1713: 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: 20187
InChIKey: CVKDCLNWMMYRKW-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(cc(c2(c1))Br)C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C18H14BrN3O/c19-16-10-13(18(23)22-14-4-2-1-3-5-14)8-11-6-7-12(17(20)21)9-15(11)16/h1-10H,(H3,20,21)(H,22,23)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc3ccccc3c2

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.

996#19485
1000#19489
1002#19491
1006#19495
2488#20929
2512#20953
4501#22843

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.667; 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 · 1713