Molecule card · MolClass #22231

3859

3859: 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: 22231
InChIKey: AAYCSPVJCQPYHO-UHFFFAOYSA-N
Canonical SMILES: CN4CCc5nc(C(=O)N1CCN(CC1)S(=O)(=O)c2ccc3cc(ccc3(c2))Cl)sc5(C4)
Standard InChI: InChI=1S/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3
Stored Murcko scaffold: n1c(sc2c1CCNC2)[CH]N3CCN(Sc4ccc5ccccc5c4)CC3

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.

828#19335
846#19352
856#19362
884#19385
3400#21802
4830#23158

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.029 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.875; 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 · 3859