Molecule card · MolClass #21094

2664

2664: 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: 21094
InChIKey: OODAGDGRUVEJKE-KRWDZBQOSA-N
Canonical SMILES: NC(=N)c1ccc(N)c(c1)CN4CCC(NS(=O)(=O)c3ccc(c2cccnc2)s3)C4(=O)
Standard InChI: InChI=1S/C21H22N6O3S2/c22-16-4-3-13(20(23)24)10-15(16)12-27-9-7-17(21(27)28)26-32(29,30)19-6-5-18(31-19)14-2-1-8-25-11-14/h1-6,8,10-11,17,26H,7,9,12,22H2,(H3,23,24)/t17-/m0/s1
Stored Murcko scaffold: n1cccc(c1)-c2sc(SNC3[CH]N(Cc4ccccc4)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.

2583#21015
3217#21631
3753#22131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.743; 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 · 2664