Molecule card · MolClass #21098

2668

2668: 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: 21098
InChIKey: DEESUYWJFKTLSX-SMCANUKXSA-N
Canonical SMILES: Nc1ccc(cc1)CC(NS(=O)(=O)c4cnccc4(NC(Cc2ccccc2)CN3CCNC(=O)C3))C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C34H44FN7O4S/c35-14-10-25-12-17-42(18-13-25)34(44)31(21-27-6-8-28(36)9-7-27)40-47(45,46)32-22-37-15-11-30(32)39-29(20-26-4-2-1-3-5-26)23-41-19-16-38-33(43)24-41/h1-9,11,15,22,25,29,31,40H,10,12-14,16-21,23-24,36H2,(H,37,39)(H,38,43)/t29-,31-/m0/s1
Stored Murcko scaffold: n1ccc(NC(Cc2ccccc2)CN3C[CH]NCC3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 665.823 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.035; 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 · 2668