Molecule card · MolClass #20290

1816

1816: 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: 20290
InChIKey: GUIMZANZGFHGOR-WNMGUVTHSA-N
Canonical SMILES: CCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)C=3C=CC4C(=O)c5ccccc5(C(=O)C4(C=3))
Standard InChI: InChI=1S/C31H33N5O6S/c1-2-27(37)35-12-14-36(15-13-35)31(40)26(17-19-6-5-7-20(16-19)30(32)33)34-43(41,42)21-10-11-24-25(18-21)29(39)23-9-4-3-8-22(23)28(24)38/h3-11,16,18,24-26,34H,2,12-15,17H2,1H3,(H3,32,33)/t24?,25?,26-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSC=2C=CC3[CH]c4ccccc4[CH]C3C2)Cc5ccccc5)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.

3390#21793

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 603.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.832; 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 · 1816