Molecule card · MolClass #21010

2577

2577: 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: 21010
InChIKey: CNEDXKVUXMBJFP-DITALETJSA-N
Canonical SMILES: Nc1ccc(cc1)CC(NS(=O)(=O)c4cnccc4(NC(Cc2ccccc2)CN3CCC(O)CC3))C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C35H47FN6O4S/c36-16-10-26-12-20-42(21-13-26)35(44)33(23-28-6-8-29(37)9-7-28)40-47(45,46)34-24-38-17-11-32(34)39-30(22-27-4-2-1-3-5-27)25-41-18-14-31(43)15-19-41/h1-9,11,17,24,26,30-31,33,40,43H,10,12-16,18-23,25,37H2,(H,38,39)/t30-,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
2658#21088

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 149.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 666.851 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.907; 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 · 2577