Molecule card · MolClass #23405

2118

2118: 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: 23405
InChIKey: PNRDNYQCSJTQER-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(Cc2c(C)ncn2(CC(=O)NCC(F)(F)F))
Standard InChI: InChI=1S/C22H24F3N5O4S/c1-15-8-9-18(28-35(33,34)12-17-6-4-3-5-7-17)21(32)30(15)10-19-16(2)27-14-29(19)11-20(31)26-13-22(23,24)25/h3-9,14,28H,10-13H2,1-2H3,(H,26,31)
Stored Murcko scaffold: n1c[nH]c(c1)CN2C=CC=C([CH]2)NSCc3ccccc3

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.

2036#20507
2084#20552
2112#20579
2114#20581
2115#20582
2039#20682
3148#21566
4296#22647

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.815; 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 · 2118