Molecule card · MolClass #20893

2446

2446: 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: 20893
InChIKey: SEFSJIDRHBCMDE-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C(Cc3cc2c(N)nccc2s3)NS(=O)(=O)c4ccc5ccccc5(c4)
Standard InChI: InChI=1S/C26H28N4O3S2/c1-17-9-12-30(13-10-17)26(31)23(16-20-15-22-24(34-20)8-11-28-25(22)27)29-35(32,33)21-7-6-18-4-2-3-5-19(18)14-21/h2-8,11,14-15,17,23,29H,9-10,12-13,16H2,1H3,(H2,27,28)
Stored Murcko scaffold: n1ccc2sc(cc2c1)CC([CH]N3CCCCC3)NSc4ccc5ccccc5c4

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.

807#19314
2599#21031
3994#22359

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.853; 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 · 2446