Molecule card · MolClass #20162

1688

1688: 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: 20162
InChIKey: XDHLEMSKBSBEDC-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CCN(CC1)C2CC2)c6cc3ccccc3n6(Cc4cc(on4)c5ccc(Cl)s5)
Standard InChI: InChI=1S/C25H25ClN4O2S/c26-24-8-7-23(33-24)22-14-18(28-32-22)15-30-20-4-2-1-3-16(20)13-21(30)25(31)27-17-9-11-29(12-10-17)19-5-6-19/h1-4,7-8,13-14,17,19H,5-6,9-12,15H2,(H,27,31)
Stored Murcko scaffold: n1oc(cc1Cn2c([CH]NC3CCN(CC3)C4CC4)cc5ccccc52)-c6sccc6

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.012 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.485; 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 · 1688