Molecule card · MolClass #23400

231

231: 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: 23400
InChIKey: GXFZKQKWBJSMDX-UHFFFAOYSA-N
Canonical SMILES: Cc5nc(N)ccc5(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccc(cc3)Br)C(=O)N4CCCC4)
Standard InChI: InChI=1S/C27H30BrN7O4S/c1-17-18(6-11-23(29)31-17)15-30-24(36)21-5-4-14-33-26(38)34(27(39)35(21)33)22(25(37)32-12-2-3-13-32)16-40-20-9-7-19(28)8-10-20/h4-11,21-22H,2-3,12-16H2,1H3,(H2,29,31)(H,30,36)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)C([CH]N4CCCC4)CSc5ccccc5

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.

229#23396
244#23401

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 628.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.279; 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 · 231