Molecule card · MolClass #22229

3857

3857: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22229
InChIKey: IKGYVUZSXPRLMO-ROUUACIJSA-N
Canonical SMILES: NC(C1CCCCC1)C(=O)N3CCCC3(C(=O)NCc2cc(ccc2Cl)Cl)
Standard InChI: InChI=1S/C20H27Cl2N3O2/c21-15-8-9-16(22)14(11-15)12-24-19(26)17-7-4-10-25(17)20(27)18(23)13-5-2-1-3-6-13/h8-9,11,13,17-18H,1-7,10,12,23H2,(H,24,26)/t17-,18-/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
1011#19500
2535#20972
2598#21030
2935#21354
3414#21815
3431#21832
3729#22115
3730#22116
3733#22119
3734#22120
3997#22362
4842#23168
4973#23293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.031; 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 · 3857