Molecule card · MolClass #21884

3485

3485: 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: 21884
InChIKey: KYJCNIIMJGJXRZ-NHCUHLMSSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCCCC3(C(=O)O)
Standard InChI: InChI=1S/C25H32N6O6S/c26-11-10-22(32)29-18-7-4-8-19(15-18)38(36,37)30-20(14-16-5-3-6-17(13-16)23(27)28)24(33)31-12-2-1-9-21(31)25(34)35/h3-8,13,15,20-21,30H,1-2,9-12,14,26H2,(H3,27,28)(H,29,32)(H,34,35)/t20-,21-/m1/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
3486#21885
3487#21886

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 217.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.423; 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 · 3485