Molecule card · MolClass #20831

2383

2383: 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: 20831
InChIKey: INKQWXJBBJTDCH-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(Nc1ccc(cc1)C(=N)N)nc3cc(ccc23)Br
Standard InChI: InChI=1S/C17H15BrN4/c1-10-8-16(22-15-9-12(18)4-7-14(10)15)21-13-5-2-11(3-6-13)17(19)20/h2-9H,1H3,(H3,19,20)(H,21,22)
Stored Murcko scaffold: n1c(ccc2ccccc12)Nc3ccccc3

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.

C387-0123#24831
22402216#50202
22400648#50251

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.91; 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 · 2383