Molecule card · MolClass #22996

4662

4662: 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: 22996
InChIKey: JHFBGSMFMSIPCZ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N(CCc2ccccn2)CC3CC3
Standard InChI: InChI=1S/C22H28ClN5O3/c23-18-12-17(13-20(14-18)30-10-3-11-31-27-22(24)25)21(29)28(15-16-5-6-16)9-7-19-4-1-2-8-26-19/h1-2,4,8,12-14,16H,3,5-7,9-11,15H2,(H4,24,25,27)
Stored Murcko scaffold: n1ccccc1CCN([CH]c2ccccc2)CC3CC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.943 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.777; 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 · 4662