Molecule card · MolClass #22409

4049

4049: 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: 22409
InChIKey: NPESCRHIOZPAOX-DEOSSOPVSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCCN=C(N)N)CC3
Standard InChI: InChI=1S/C28H41N9O4S/c29-12-9-25(38)35-22-7-2-8-23(18-22)42(40,41)36-24(17-20-4-1-6-21(16-20)26(30)31)27(39)37-14-10-19(11-15-37)5-3-13-34-28(32)33/h1-2,4,6-8,16,18-19,24,36H,3,5,9-15,17,29H2,(H3,30,31)(H,35,38)(H4,32,33,34)/t24-/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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 244.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.75 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.474; 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 · 4049