Molecule card · MolClass #22027

3635

3635: 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: 22027
InChIKey: AUIIGMITYOISJV-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc1csc(n1)NC(=O)c2ccc(Cl)s2)N3CCN(CC3)CC(=O)N4CCCC4
Standard InChI: InChI=1S/C20H24ClN5O3S2/c21-16-4-3-15(31-16)19(29)23-20-22-14(13-30-20)11-17(27)26-9-7-24(8-10-26)12-18(28)25-5-1-2-6-25/h3-4,13H,1-2,5-12H2,(H,22,23,29)
Stored Murcko scaffold: n1c(scc1C[CH]N2CCN(C[CH]N3CCCC3)CC2)N[CH]c4sccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.022 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.02; 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 · 3635