Molecule card · MolClass #21088

2658

2658: 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: 21088
InChIKey: IIVHKZFYEZFCGO-WEZIJMHWSA-N
Canonical SMILES: Nc1ccc(cc1)CC(NS(=O)(=O)c4cnccc4(NC(Cc2ccccc2)CN3CCCCC3))C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C35H47FN6O3S/c36-17-13-27-15-21-42(22-16-27)35(43)33(24-29-9-11-30(37)12-10-29)40-46(44,45)34-25-38-18-14-32(34)39-31(23-28-7-3-1-4-8-28)26-41-19-5-2-6-20-41/h1,3-4,7-12,14,18,25,27,31,33,40H,2,5-6,13,15-17,19-24,26,37H2,(H,38,39)/t31-,33-/m0/s1
Stored Murcko scaffold: n1ccc(NC(Cc2ccccc2)CN3CCCCC3)c(SNC([CH]N4CCCCC4)Cc5ccccc5)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.

1491#19979
2577#21010

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.852 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.937; 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 · 2658