Molecule card · MolClass #21809

3408

3408: 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: 21809
InChIKey: KBJGRHGRZYRRHG-UHFFFAOYSA-N
Canonical SMILES: C4CCC(CCNc2nccc3oc(Cc1cccc(c1)Cl)nc23)NC4
Standard InChI: InChI=1S/C20H23ClN4O/c21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24)
Stored Murcko scaffold: n1ccc2oc(nc2c1NCCC3NCCCC3)Cc4ccccc4

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.

1781#20255
1787#20261

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.589; 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 · 3408