Molecule card · MolClass #21294

2872

2872: 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: 21294
InChIKey: LTDRYDHVYJFYIH-DEOSSOPVSA-N
Canonical SMILES: NCc1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCC(O)CC4
Standard InChI: InChI=1S/C25H29N3O4S/c26-17-19-7-5-18(6-8-19)15-24(25(30)28-13-11-22(29)12-14-28)27-33(31,32)23-10-9-20-3-1-2-4-21(20)16-23/h1-10,16,22,24,27,29H,11-15,17,26H2/t24-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

912#19407
934#19423
1431#19920
1863#20337
1881#20355
2433#20881
2781#21209
2907#21326
3901#22268
3937#22304
4493#22836
4920#23242

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.378; 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 · 2872