Molecule card · MolClass #21262

2836

2836: 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: 21262
InChIKey: CWOMIWZGMVFLLG-UHFFFAOYSA-N
Canonical SMILES: N#Cc1c(cccc1Cl)Oc2ccc(cc2)S(=O)(=O)N4CCN(CC(=O)NC(CCCNC(N)=N)C(=O)c3nccs3)C(=O)C4
Standard InChI: InChI=1S/C28H29ClN8O6S2/c29-21-3-1-5-23(20(21)15-30)43-18-6-8-19(9-7-18)45(41,42)37-13-12-36(25(39)17-37)16-24(38)35-22(4-2-10-34-28(31)32)26(40)27-33-11-14-44-27/h1,3,5-9,11,14,22H,2,4,10,12-13,16-17H2,(H,35,38)(H4,31,32,34)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3ccc(Oc4ccccc4)cc3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 248.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 673.166 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.204; 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 · 2836