Molecule card · MolClass #21450

3031

3031: 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: 21450
InChIKey: ZEWBVTHVYJHWAH-HSZRJFAPSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCNC(=N)N)CC3
Standard InChI: InChI=1S/C27H39N9O4S/c28-11-7-24(37)34-21-5-2-6-22(17-21)41(39,40)35-23(16-19-3-1-4-20(15-19)25(29)30)26(38)36-13-9-18(10-14-36)8-12-33-27(31)32/h1-6,15,17-18,23,35H,7-14,16,28H2,(H3,29,30)(H,34,37)(H4,31,32,33)/t23-/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
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
3487#21886

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: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 241.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.724 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.777; 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 · 3031