Molecule card · MolClass #19500

1011

1011: 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: 19500
InChIKey: CJKKHYGCZDXTCF-FXAWDEMLSA-N
Canonical SMILES: NC(C1CCCCC1)C(=O)N3CCCC3(C(=O)NCc2cc(ccc2(OCC(=O)O))Cl)
Standard InChI: InChI=1S/C22H30ClN3O5/c23-16-8-9-18(31-13-19(27)28)15(11-16)12-25-21(29)17-7-4-10-26(17)22(30)20(24)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,24H2,(H,25,29)(H,27,28)/t17-,20+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCCC3)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.

323#18837
325#18839
823#19330
963#19452
2535#20972
2598#21030
2935#21354
3414#21815
3431#21832
3729#22115
3730#22116
3733#22119
3734#22120
3857#22229
3997#22362
4842#23168
4973#23293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 121.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.944 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.706; 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 · 1011