Molecule card · MolClass #22993

4659

4659: 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: 22993
InChIKey: FMDGPTPTPGJYJM-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)n4nnnc4(C(=O)Nc2ccc(cc2Cl)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C20H15Cl2N7O3S/c21-14-7-6-12(10-16(14)23)29-19(26-27-28-29)20(30)25-17-8-5-11(9-15(17)22)13-3-1-2-4-18(13)33(24,31)32/h1-10H,23H2,(H,25,30)(H2,24,31,32)
Stored Murcko scaffold: n1nc([CH]Nc2ccc(cc2)-c3ccccc3)n(n1)-c4ccccc4

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.

1097#19586
1099#19588
1142#19631
1485#19973
4339#22689

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.586; 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 · 4659