Molecule card · MolClass #18724

208

208: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18724
InChIKey: YOPWHYDRZBQVGI-UHFFFAOYSA-N
Canonical SMILES: CC4=CC2=C(NCN(C1CC1)S2(=O)(=O))C(=O)N4(CC(=O)NCc3ccc(N)nc3(C))
Standard InChI: InChI=1S/C19H24N6O4S/c1-11-7-15-18(22-10-25(14-4-5-14)30(15,28)29)19(27)24(11)9-17(26)21-8-13-3-6-16(20)23-12(13)2/h3,6-7,14,22H,4-5,8-10H2,1-2H3,(H2,20,23)(H,21,26)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC=3SN(CNC3[CH]2)C4CC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.034; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 208