Molecule card · MolClass #19895

1406

1406: 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: 19895
InChIKey: BKFQXBYRMCTGGJ-ICSRJNTNSA-N
Canonical SMILES: CC(C)C(NC(=O)C2CCCN2(C(=O)CCCc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C23H29N3O3S/c1-16(2)20(21(28)23-24-13-15-30-23)25-22(29)18-11-7-14-26(18)19(27)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,13,15-16,18,20H,6-7,10-12,14H2,1-2H3,(H,25,29)/t18-,20-/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
1393#19882
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.647; 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 · 1406