Molecule card · MolClass #21493

3075

3075: 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: 21493
InChIKey: JLWGOTTZQKBHMS-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C4=C(N=C(NC2CCC2)C(=O)N4(CC(=O)NCc3ccnc(N)n3))Cl
Standard InChI: InChI=1S/C21H23ClN8O2/c22-18-17(12-3-1-4-13(23)9-12)30(20(32)19(29-18)27-14-5-2-6-14)11-16(31)26-10-15-7-8-25-21(24)28-15/h1,3-4,7-9,14H,2,5-6,10-11,23H2,(H,26,31)(H,27,29)(H2,24,25,28)
Stored Murcko scaffold: n1cnc(cc1)CN[CH]CN2[CH]C(=NC=C2c3ccccc3)NC4CCC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.913 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.144; 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 · 3075