Molecule card · MolClass #20900

2453

2453: 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: 20900
InChIKey: QXVGJSQBMXLJEN-UHFFFAOYSA-N
Canonical SMILES: CCCOc2c(cnn2(c1ccccn1))c3csc(n3)c4cc(C(=N)N)sc4SC
Standard InChI: InChI=1S/C20H20N6OS3/c1-3-8-27-19-13(10-24-26(19)16-6-4-5-7-23-16)14-11-29-18(25-14)12-9-15(17(21)22)30-20(12)28-2/h4-7,9-11H,3,8H2,1-2H3,(H3,21,22)
Stored Murcko scaffold: n1ccccc1-n2ncc(c2)-c3nc(sc3)-c4cscc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.111; 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 · 2453