Molecule card · MolClass #22756

4408

4408: 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: 22756
InChIKey: NFFDOZRPFRQRCW-QHCPKHFHSA-N
Canonical SMILES: NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)NC(=O)CCO
Standard InChI: InChI=1S/C26H36N6O5S/c27-11-7-18-8-12-32(13-9-18)26(35)23(16-19-3-1-4-20(15-19)25(28)29)31-38(36,37)22-6-2-5-21(17-22)30-24(34)10-14-33/h1-6,15,17-18,23,31,33H,7-14,16,27H2,(H3,28,29)(H,30,34)/t23-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccccc3

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.

1867#20341
1874#20348
1875#20349
2766#21194
3016#21435
3021#21440
3031#21450
3034#21453
3036#21455
3055#21474
3389#21792
3406#21807
3442#21842
3444#21844
3450#21850
3473#21872
3474#21873
3484#21883
3485#21884
3486#21885

View all molecules with this scaffold →

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.89; 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 · 4408