Molecule card · MolClass #18735

219

219: 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: 18735
InChIKey: RXJRFIVHHNTFRH-UHFFFAOYSA-N
Canonical SMILES: Cc5nc(N)ccc5(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccc(cc3)Br)C(=O)OC4CCCCC4)
Standard InChI: InChI=1S/C29H33BrN6O5S/c1-18-19(9-14-25(31)33-18)16-32-26(37)23-8-5-15-34-28(39)35(29(40)36(23)34)24(17-42-22-12-10-20(30)11-13-22)27(38)41-21-6-3-2-4-7-21/h5,8-14,21,23-24H,2-4,6-7,15-17H2,1H3,(H2,31,33)(H,32,37)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)C([CH]OC4CCCCC4)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.

225#18741
236#18752

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 657.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.99; 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 · 219