Molecule card · MolClass #19882

1393

1393: 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: 19882
InChIKey: MZELQCHQDAYLLD-RDJZCZTQSA-N
Canonical SMILES: CC(NC(=O)C2CCCN2(C(=O)CCCc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C21H25N3O3S/c1-15(19(26)21-22-12-14-28-21)23-20(27)17-10-6-13-24(17)18(25)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,17H,5-6,9-11,13H2,1H3,(H,23,27)/t15-,17-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CCCc3ccccc3)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.

1390#19879
1406#19895
1418#19907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.992; 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 · 1393