Molecule card · MolClass #20219

1745

1745: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20219
InChIKey: HDSDHCQNIZSACY-SANMLTNESA-N
Canonical SMILES: CC(=O)NCc5ccc(cc5(CNC(=O)C4CCCN4(C(=O)C2(O)(c3ccccc3(c1ccccc12)))))Cl
Standard InChI: InChI=1S/C29H28ClN3O4/c1-18(34)31-16-19-12-13-21(30)15-20(19)17-32-27(35)26-11-6-14-33(26)28(36)29(37)24-9-4-2-7-22(24)23-8-3-5-10-25(23)29/h2-5,7-10,12-13,15,26,37H,6,11,14,16-17H2,1H3,(H,31,34)(H,32,35)/t26-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C3c4ccccc4-c5ccccc53)CCC2

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.

1733#20207
4564#22904

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.004 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.786; 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 · 1745