Molecule card · MolClass #21453

3034

3034: 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: 21453
InChIKey: TUMAXVUNGVRGFA-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
Standard InChI: InChI=1S/C33H50N6O4S/c1-20(2)26-18-27(21(3)4)30(28(19-26)22(5)6)44(42,43)38-29(17-23-8-7-9-25(16-23)31(35)36)33(41)39-14-10-24(11-15-39)32(40)37-13-12-34/h7-9,16,18-22,24,29,38H,10-15,17,34H2,1-6H3,(H3,35,36)(H,37,40)/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
1874#20348
1875#20349
2766#21194
3016#21435
3021#21440
3031#21450
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 626.855 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.489; 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 · 3034