Molecule card · MolClass #23018

4684

4684: 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: 23018
InChIKey: LCEJEAOWCDKCBB-GMAHTHKFSA-N
Canonical SMILES: NC(=N)NCCCCCCC(=O)NCC1CCCN1C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C26H38N6O5S/c27-26(28)29-14-6-2-1-3-11-24(34)30-17-21-10-7-15-32(21)25(35)23(18-33)31-38(36,37)22-13-12-19-8-4-5-9-20(19)16-22/h4-5,8-9,12-13,16,21,23,31,33H,1-3,6-7,10-11,14-15,17-18H2,(H,30,34)(H4,27,28,29)/t21-,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
2902#21321
2918#21337
4242#22594
4250#22602
4376#22725

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.684 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.968; 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 · 4684