Molecule card · MolClass #20580

2113

2113: 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: 20580
InChIKey: ORNFGJQVFPEQTQ-SKCDSABHSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C26H33N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24-25,29-30H,4-5,8-9,16,27-28H2,1H3/t24-,25?/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)Cc3ccccc3)C4CCCC4

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.

9#18720
690#19200
710#19220
15#19397
1453#19941
1455#19943
1456#19944
2413#20861
2776#21204
2848#21272
3269#21682
3785#22160
3844#22217
4294#22645
4331#22681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.043; 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 · 2113