Molecule card · MolClass #22501

4144

4144: 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: 22501
InChIKey: WTDBGQCTELVKAY-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)OCCNc3ccncc3
Standard InChI: InChI=1S/C20H21N3O3S/c1-16-5-7-20(8-6-16)27(24,25)23-18-3-2-4-19(15-18)26-14-13-22-17-9-11-21-12-10-17/h2-12,15,23H,13-14H2,1H3,(H,21,22)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(c2)NSc3ccccc3

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.

119#18637
129#18645
141#18657
3805#22178
3959#22325
4147#22504
4597#22937

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 88.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.273; 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 · 4144