Molecule card · MolClass #21321

2902

2902: 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: 21321
InChIKey: BMNMKXIJMGHOID-GOTSBHOMSA-N
Canonical SMILES: NCCCCC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N3CCCC3(C(=O)NCCCCN=C(N)N)
Standard InChI: InChI=1S/C26H39N7O4S/c27-14-4-3-10-22(32-38(36,37)21-13-12-19-8-1-2-9-20(19)18-21)25(35)33-17-7-11-23(33)24(34)30-15-5-6-16-31-26(28)29/h1-2,8-9,12-13,18,22-23,32H,3-7,10-11,14-17,27H2,(H,30,34)(H4,28,29,31)/t22-,23-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1)c2ccc3ccccc3c2

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.

1263#19752
1273#19762
1282#19771
1285#19774
1363#19852
1365#19854
1367#19856
2795#21223
2805#21233
2918#21337
4242#22594
4250#22602
4376#22725
4684#23018

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.295; 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 · 2902