Molecule card · MolClass #21223

2795

2795: 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: 21223
InChIKey: DMDYTFDRSYGVPY-SFTDATJTSA-N
Canonical SMILES: NC(N)=NCCCCNC(=O)C3CCCN3(C(=O)C(CCC(N)=O)NS(=O)(=O)c1ccc2ccccc2(c1))
Standard InChI: InChI=1S/C25H35N7O5S/c26-22(33)12-11-20(31-38(36,37)19-10-9-17-6-1-2-7-18(17)16-19)24(35)32-15-5-8-21(32)23(34)29-13-3-4-14-30-25(27)28/h1-2,6-7,9-10,16,20-21,31H,3-5,8,11-15H2,(H2,26,33)(H,29,34)(H4,27,28,30)/t20-,21-/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
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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.167; 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 · 2795