Molecule card · MolClass #20450

1979

1979: 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: 20450
InChIKey: JKCGUWRGCYXLEC-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c6ccccc6(c5ccc4c(CCN4(C(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(N)=O))c5)
Standard InChI: InChI=1S/C27H22N6O5S/c1-39(36,37)24-5-3-2-4-18(24)15-6-8-21-16(12-15)10-11-32(21)27(35)22-14-20(26(29)34)30-33(22)17-7-9-23-19(13-17)25(28)31-38-23/h2-9,12-14H,10-11H2,1H3,(H2,28,31)(H2,29,34)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]N4c5ccc(cc5CC4)-c6ccccc6

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.

1998#20469
4365#22714
4926#23248

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.987; 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 · 1979