Molecule card · MolClass #19532

1043

1043: 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: 19532
InChIKey: WWIRSTJWBDUGLV-RTWAWAEBSA-N
Canonical SMILES: NCCc3ccc(cc3(CNC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1)))Cl
Standard InChI: InChI=1S/C23H29ClN4O2/c24-19-9-8-17(10-11-25)18(14-19)15-27-22(29)21-7-4-12-28(21)23(30)20(26)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,14,20-21H,4,7,10-13,15,25-26H2,(H,27,29)/t20-,21+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

1029#19518
1030#19519
1379#19868
2107#20574
2419#20867
2546#20980
2563#20996
2640#21070
3708#22094
3709#22095

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.956 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.112; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1043