Molecule card · MolClass #21157

2729

2729: 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: 21157
InChIKey: BKQXDZBHWSPZNX-CVEARBPZSA-N
Canonical SMILES: NC(=N)NCCCCNC(=O)C2CCCN2(C(=O)C(Cc1ccccc1)NS(=O)(=O)C(F)(F)F)
Standard InChI: InChI=1S/C20H29F3N6O4S/c21-20(22,23)34(32,33)28-15(13-14-7-2-1-3-8-14)18(31)29-12-6-9-16(29)17(30)26-10-4-5-11-27-19(24)25/h1-3,7-8,15-16,28H,4-6,9-13H2,(H,26,30)(H4,24,25,27)/t15-,16+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2

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.

237#18753
256#18772
339#18852
564#19074
574#19084
1305#19794
1314#19803
1381#19870
1513#20000
2088#20556
2130#20597
2454#20901
2716#21144
2803#21231
3190#21607
3616#22009
4163#22518
4311#22662
4808#23136
4836#23163

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.809; 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 · 2729