Molecule card · MolClass #20179

1705

1705: 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: 20179
InChIKey: GZYLKYFEFKEDRG-UHFFFAOYSA-N
Canonical SMILES: CN1CCC(CC1)NC(=O)c5cc2ccccc2n5(Cc3cc(on3)c4ccc(Cl)s4)
Standard InChI: InChI=1S/C23H23ClN4O2S/c1-27-10-8-16(9-11-27)25-23(29)19-12-15-4-2-3-5-18(15)28(19)14-17-13-20(30-26-17)21-6-7-22(24)31-21/h2-7,12-13,16H,8-11,14H2,1H3,(H,25,29)
Stored Murcko scaffold: n1oc(cc1Cn2c([CH]NC3CCNCC3)cc4ccccc42)-c5sccc5

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.

1715#20189
3921#22288
4905#23228

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.974 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.942; 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 · 1705