Molecule card · MolClass #19771

1282

1282: 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: 19771
InChIKey: ZOKROEKJXUVOJW-UNMCSNQZSA-N
Canonical SMILES: NC(=N)NCCCCCC(=O)NCC1CCCN1C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C25H36N6O5S/c26-25(27)28-13-5-1-2-10-23(33)29-16-20-9-6-14-31(20)24(34)22(17-32)30-37(35,36)21-12-11-18-7-3-4-8-19(18)15-21/h3-4,7-8,11-12,15,20,22,30,32H,1-2,5-6,9-10,13-14,16-17H2,(H,29,33)(H4,26,27,28)/t20-,22-/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
1285#19774
1363#19852
1365#19854
1367#19856
2795#21223
2805#21233
2902#21321
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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.399; 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 · 1282