Molecule card · MolClass #20704

2252

2252: 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: 20704
InChIKey: ICIKOHAEIYEYSE-UHFFFAOYSA-N
Canonical SMILES: CN5CCN=C5(c1ccc(cc1)C(=O)N2CCN(CC2)S(=O)(=O)c4cc3ccc(cc3s4)Cl)
Standard InChI: InChI=1S/C23H23ClN4O3S2/c1-26-9-8-25-22(26)16-2-4-17(5-3-16)23(29)27-10-12-28(13-11-27)33(30,31)21-14-18-6-7-19(24)15-20(18)32-21/h2-7,14-15H,8-13H2,1H3
Stored Murcko scaffold: N1=C(NCC1)c2ccc(cc2)[CH]N3CCN(Sc4sc5ccccc5c4)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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.04 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.629; 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 · 2252