Molecule card · MolClass #21231

2803

2803: 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: 21231
InChIKey: GOTVHARVHLUODB-SJORKVTESA-N
Canonical SMILES: CS(=O)(=O)NC(Cc1ccccc1)C(=O)N2CCCC2(C(=O)NCCCCN=C(N)N)
Standard InChI: InChI=1S/C20H32N6O4S/c1-31(29,30)25-16(14-15-8-3-2-4-9-15)19(28)26-13-7-10-17(26)18(27)23-11-5-6-12-24-20(21)22/h2-4,8-9,16-17,25H,5-7,10-14H2,1H3,(H,23,27)(H4,21,22,24)/t16-,17+/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
2729#21157
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.146; 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 · 2803