Molecule card · MolClass #21176

2748

2748: 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: 21176
InChIKey: DATYERRDSFNBDN-AABGKKOBSA-N
Canonical SMILES: NC(=N)N3CCCC(CC(C=O)NC(=O)CN2CCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C3
Standard InChI: InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19+,20+/m1/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NCCC2CNCCC2)CCC1)Cc3ccccc3

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.

1340#19829

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.672; 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 · 2748