Molecule card · MolClass #20348

1874

1874: 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: 20348
InChIKey: VICVHWDAOZFSIP-LJAQVGFWSA-N
Canonical SMILES: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CC3)C(=O)NCCN=C(N)N
Standard InChI: InChI=1S/C34H52N8O4S/c1-20(2)26-18-27(21(3)4)30(28(19-26)22(5)6)47(45,46)41-29(17-23-8-7-9-25(16-23)31(35)36)33(44)42-14-10-24(11-15-42)32(43)39-12-13-40-34(37)38/h7-9,16,18-22,24,29,41H,10-15,17H2,1-6H3,(H3,35,36)(H,39,43)(H4,37,38,40)/t29-/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
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
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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 218.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 668.895 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.211; 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 · 1874