Molecule card · MolClass #22262

3895

3895: 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: 22262
InChIKey: FNWMWTHQRHOAKY-QFIPXVFZSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC(CCCCN)C(=O)N3CCC(C)CC3
Standard InChI: InChI=1S/C23H33N3O4S/c1-17-10-13-26(14-11-17)23(27)22(5-3-4-12-24)25-31(28,29)21-9-7-18-6-8-20(30-2)15-19(18)16-21/h6-9,15-17,22,25H,3-5,10-14,24H2,1-2H3/t22-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2ccc3ccccc3c2

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.

1249#19738
1253#19742
4243#22595
4868#23193

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.139; 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 · 3895