Molecule card · MolClass #21030

2598

2598: 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: 21030
InChIKey: PGTZOYPMRUMGFH-UPVQGACJSA-N
Canonical SMILES: CCN(CC)C(=O)CNC(C1CCCCC1)C(=O)N3CCCC3(C(=O)NCc2cc(ccc2Cl)Cl)
Standard InChI: InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24-/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
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.581; 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 · 2598