Molecule card · MolClass #20643

2181

2181: 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: 20643
InChIKey: JSPAUBUYPPZXSG-BBTUJRGHSA-N
Canonical SMILES: NC(=N)NCCCC(CCl)NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23
Standard InChI: InChI=1S/C21H34ClN7O/c22-14-17(7-4-10-26-20(23)24)27-19(30)18-8-11-28-12-9-21(25,15-29(18)28)13-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,25H2,(H,27,30)(H4,23,24,26)/t17-,18-,21+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2CN3N(CCC3)CC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.995 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.213; 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 · 2181