Molecule card · MolClass #19879

1390

1390: 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: 19879
InChIKey: FRCXQVKBFTWCHI-PMACEKPBSA-N
Canonical SMILES: NCCCCC(NC(=O)C2CCCN2(C(=O)CCCc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C24H32N4O3S/c25-14-5-4-11-19(22(30)24-26-15-17-32-24)27-23(31)20-12-7-16-28(20)21(29)13-6-10-18-8-2-1-3-9-18/h1-3,8-9,15,17,19-20H,4-7,10-14,16,25H2,(H,27,31)/t19-,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.

1393#19882
1406#19895
1418#19907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.867; 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 · 1390