Molecule card · MolClass #21337

2918

2918: 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: 21337
InChIKey: XPQGVDMHUVSLAN-PMACEKPBSA-N
Canonical SMILES: NC(=N)NCCCCNC(=O)C3CCCN3(C(=O)C(CC(=O)O)NS(=O)(=O)c1ccc2ccccc2(c1))
Standard InChI: InChI=1S/C24H32N6O6S/c25-24(26)28-12-4-3-11-27-22(33)20-8-5-13-30(20)23(34)19(15-21(31)32)29-37(35,36)18-10-9-16-6-1-2-7-17(16)14-18/h1-2,6-7,9-10,14,19-20,29H,3-5,8,11-13,15H2,(H,27,33)(H,31,32)(H4,25,26,28)/t19-,20-/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
2902#21321
4242#22594
4250#22602
4376#22725
4684#23018

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.198; 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 · 2918