Molecule card · MolClass #22178

3805

3805: 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: 22178
InChIKey: MPTWCWHNLVMCRW-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OCCNc2ccncc2)NS(=O)(=O)c3ccccc3
Standard InChI: InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(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
3959#22325
4144#22501
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 · 3805