Molecule card · MolClass #19140

630

630: 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: 19140
InChIKey: CBMLEZOUDQKSIJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc2cc(ccc12)Br)Sc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C17H14BrN3S/c1-10-8-16(21-15-9-12(18)4-7-14(10)15)22-13-5-2-11(3-6-13)17(19)20/h2-9H,1H3,(H3,19,20)
Stored Murcko scaffold: n1c(Sc2ccccc2)ccc3ccccc13

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.

K783-4948#24862
AZM211#92223

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.254; 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 · 630