Molecule card · MolClass #21830

3429

3429: 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: 21830
InChIKey: HPNPGMUJDLURDV-MUUNZHRXSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C31H38N6O4S/c32-15-12-29(38)35-26-10-5-11-27(21-26)42(40,41)36-28(20-24-8-4-9-25(19-24)30(33)34)31(39)37-16-13-23(14-17-37)18-22-6-2-1-3-7-22/h1-11,19,21,23,28,36H,12-18,20,32H2,(H3,33,34)(H,35,38)/t28-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCC(Cc2ccccc2)CC1)Cc3ccccc3)c4ccccc4

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.

No other molecules currently have this stored 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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.891; 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 · 3429