Molecule card · MolClass #22558

4205

4205: 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: 22558
InChIKey: WYPLXKNPOOGKQB-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C25H26N6O6S2/c1-2-38(33,34)15-25(13-20(31-37-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)39(28,35)36/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,35,36)(H,29,30,32)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cc2)-c3ccccc3)CC1c4ccccc4

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.

10#18553
34#18554
26#18555
35#18556
782#19291
2051#20519
2057#20525
2070#20538
2116#20583
2475#20917
2594#21026
3854#22226
4643#22978
4772#23100

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 570.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.543; 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 · 4205