Molecule card · MolClass #21621

3206

3206: 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: 21621
InChIKey: WQNVQKKVNMNOEU-UHFFFAOYSA-N
Canonical SMILES: CC4=CC2=C(NCN(CC1CCC1)S2(=O)(=O))C(=O)N4(CC(=O)NCc3ccc(N)nc3(C))
Standard InChI: InChI=1S/C21H28N6O4S/c1-13-8-17-20(24-12-26(32(17,30)31)10-15-4-3-5-15)21(29)27(13)11-19(28)23-9-16-6-7-18(22)25-14(16)2/h6-8,15,24H,3-5,9-12H2,1-2H3,(H2,22,25)(H,23,28)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC=3SN(CNC3[CH]2)CC4CCC4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.798; 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 · 3206