Molecule card · MolClass #20331

1857

1857: 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: 20331
InChIKey: VOGZXZRPMAOGPW-UHFFFAOYSA-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)N3CCN(CC3)C(=O)CN
Standard InChI: InChI=1S/C31H46N6O4S/c1-19(2)24-16-25(20(3)4)29(26(17-24)21(5)6)42(40,41)35-27(15-22-8-7-9-23(14-22)30(33)34)31(39)37-12-10-36(11-13-37)28(38)18-32/h7-9,14,16-17,19-21,27,35H,10-13,15,18,32H2,1-6H3,(H3,33,34)
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CC1

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.

955#19444
1859#20333
1862#20336
1873#20347
3044#21463
3053#21472
3428#21829
3544#21943
4577#22917
4690#23023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.802 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.887; 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 · 1857