Molecule card · MolClass #19362

856

856: 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: 19362
InChIKey: HUPJLHISIYNDCX-UHFFFAOYSA-N
Canonical SMILES: CN4CCc5nc(C(=O)N1CCN(CC1(C(=O)NCC(N)=O))S(=O)(=O)c2ccc3cc(ccc3(c2))Cl)sc5(C4)
Standard InChI: InChI=1S/C25H27ClN6O5S2/c1-30-7-6-19-21(14-30)38-24(29-19)25(35)32-9-8-31(13-20(32)23(34)28-12-22(27)33)39(36,37)18-5-3-15-10-17(26)4-2-16(15)11-18/h2-5,10-11,20H,6-9,12-14H2,1H3,(H2,27,33)(H,28,34)
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
884#19385
3400#21802
3859#22231
4830#23158

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.105 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.196; 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 · 856