Molecule card · MolClass #21545

3127

3127: 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: 21545
InChIKey: VVRYCAATWSEKQQ-SXOMAYOGSA-N
Canonical SMILES: NCc4ccc(cc4(CNC(=O)C3CCCN3(C(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)))Cl
Standard InChI: InChI=1S/C29H34ClN5O5S/c30-24-12-11-22(18-31)23(17-24)19-32-28(36)27-10-6-15-34(27)29(37)26(14-13-25-9-4-5-16-35(25)38)33-41(39,40)20-21-7-2-1-3-8-21/h1-5,7-9,11-12,16-17,26-27,33H,6,10,13-15,18-20,31H2,(H,32,36)/t26-,27+/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1[CH]NCc2ccccc2)CCc3cccc[nH+]3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.131 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.143; 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 · 3127