Molecule card · MolClass #23153

4825

4825: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23153
InChIKey: RRGWSSNGOUAROJ-IBGZPJMESA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc3ncccc3(c2))C4(=O)
Standard InChI: InChI=1S/C21H21N5O3S/c22-20(23)16-4-1-3-14(11-16)13-26-10-8-19(21(26)27)25-30(28,29)17-6-7-18-15(12-17)5-2-9-24-18/h1-7,9,11-12,19,25H,8,10,13H2,(H3,22,23)/t19-/m0/s1
Stored Murcko scaffold: n1cccc2cc(SNC3[CH]N(Cc4ccccc4)CC3)ccc12

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.

759#19268
3344#21750
4645#22980

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.288; 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 · 4825