Molecule card · MolClass #20453

1982

1982: 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: 20453
InChIKey: HIDVRSUTAFFRES-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cccc(c1)Br)c2ccn(n2)C(=O)c3ccccc3Cl
Standard InChI: InChI=1S/C17H11BrClN3O2/c18-11-4-3-5-12(10-11)20-16(23)15-8-9-22(21-15)17(24)13-6-1-2-7-14(13)19/h1-10H,(H,20,23)
Stored Murcko scaffold: n1c(ccn1[CH]c2ccccc2)[CH]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.

1430920#16981
4359#22708

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.645 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.385; 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 · 1982