Molecule card · MolClass #19385

884

884: 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: 19385
InChIKey: QWXSOLJLDGVQNB-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)C3CN(CCN3(C(=O)c2nc1CCN(C)Cc1s2))S(=O)(=O)c4ccc5cc(ccc5(c4))Cl
Standard InChI: InChI=1S/C26H30ClN5O4S2/c1-16(2)28-24(33)22-14-31(38(35,36)20-7-5-17-12-19(27)6-4-18(17)13-20)10-11-32(22)26(34)25-29-21-8-9-30(3)15-23(21)37-25/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H,28,33)
Stored Murcko scaffold: n1c(sc2c1CCNC2)[CH]N3CCN(Sc4ccc5ccccc5c4)CC3

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.

828#19335
846#19352
856#19362
3400#21802
3859#22231
4830#23158

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.134 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.033; 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 · 884