Molecule card · MolClass #19963

1475

1475: 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: 19963
InChIKey: MXIQAZDBFHHAPP-QGZVFWFLSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CNC(=O)C(CO)NS(=O)(=O)CC2CCCCC2
Standard InChI: InChI=1S/C20H31N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h6-9,15,17,25-26H,1-5,10-13H2,(H3,21,22)(H,23,27)(H,24,28)/t17-/m1/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NCc1ccccc1)CC2CCCCC2

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.856; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1475