Molecule card · MolClass #18741

225

225: 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: 18741
InChIKey: JUSFPWQJAFZMKW-UHFFFAOYSA-N
Canonical SMILES: Cc5nc(N)ccc5(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccc(c(c3)Cl)Cl)C(=O)OC4CCCCC4)
Standard InChI: InChI=1S/C29H32Cl2N6O5S/c1-17-18(9-12-25(32)34-17)15-33-26(38)23-8-5-13-35-28(40)36(29(41)37(23)35)24(27(39)42-19-6-3-2-4-7-19)16-43-20-10-11-21(30)22(31)14-20/h5,8-12,14,19,23-24H,2-4,6-7,13,15-16H2,1H3,(H2,32,34)(H,33,38)
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.

219#18735
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: 647.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.436; 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 · 225