Molecule card · MolClass #21105

2675

2675: 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: 21105
InChIKey: JGPRCWNEFRODOA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NC2CCS(=O)(=O)C2)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C24H25ClN6O4S/c25-21-20(16-4-2-1-3-5-16)31(24(33)23(30-21)29-18-10-11-36(34,35)14-18)13-19(32)28-12-15-6-8-17(9-7-15)22(26)27/h1-9,18H,10-14H2,(H3,26,27)(H,28,32)(H,29,30)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CSCC3)C[CH]NCc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.013 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.898; 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 · 2675