Molecule card · MolClass #20528

2060

2060: 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: 20528
InChIKey: HPHLSPULJKIGAN-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccn1)N2CCC(CC2)N(C)C(=O)CCS(=O)(=O)c3ccc4cc(ccc4(c3))Cl
Standard InChI: InChI=1S/C25H28ClN3O3S/c1-18-15-23(7-11-27-18)29-12-8-22(9-13-29)28(2)25(30)10-14-33(31,32)24-6-4-19-16-21(26)5-3-20(19)17-24/h3-7,11,15-17,22H,8-10,12-14H2,1-2H3
Stored Murcko scaffold: n1ccc(cc1)N2CCC([N][CH]CCSc3ccc4ccccc4c3)CC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.028 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.585; 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 · 2060