Molecule card · MolClass #23158

4830

4830: 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: 23158
InChIKey: NHCVBSOYAMJMIB-UHFFFAOYSA-N
Canonical SMILES: O=C(c2nc1CCNCc1s2)N3CCN(CC3)S(=O)(=O)c4ccc5cc(ccc5(c4))Cl
Standard InChI: InChI=1S/C21H21ClN4O3S2/c22-16-3-1-15-12-17(4-2-14(15)11-16)31(28,29)26-9-7-25(8-10-26)21(27)20-24-18-5-6-23-13-19(18)30-20/h1-4,11-12,23H,5-10,13H2
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
3859#22231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.002 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.636; 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 · 4830