Molecule card · MolClass #20567

2100

2100: 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: 20567
InChIKey: MIELJLGAMZIZFP-RXVVDRJESA-N
Canonical SMILES: CC(NS(=O)(=O)c2cnccc2(NC(CO)Cc1ccccc1))C(=O)N3CCC(CCF)CC3
Standard InChI: InChI=1S/C24H33FN4O4S/c1-18(24(31)29-13-9-19(7-11-25)10-14-29)28-34(32,33)23-16-26-12-8-22(23)27-21(17-30)15-20-5-3-2-4-6-20/h2-6,8,12,16,18-19,21,28,30H,7,9-11,13-15,17H2,1H3,(H,26,27)/t18-,21-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC[CH]N3CCCCC3)c1

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.

55#18575
2136#20602
4438#22783
4598#22938

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.883; 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 · 2100