Molecule card · MolClass #18768

252

252: 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: 18768
InChIKey: SAIGVFQIHXWUBA-UHFFFAOYSA-N
Canonical SMILES: NC(=NO)c1ccc(cc1)CN(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCC4
Standard InChI: InChI=1S/C24H27N5O4S/c25-23(26-31)20-10-8-18(9-11-20)17-29(24(30)28-14-4-1-5-15-28)27-34(32,33)22-13-12-19-6-2-3-7-21(19)16-22/h2-3,6-13,16,27,31H,1,4-5,14-15,17H2,(H2,25,26)
Stored Murcko scaffold: S(NN([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.

264#18779
275#18790
282#18797
285#18800
288#18803
303#18817
349#18862
2251#20703
3746#22128
4450#22795
4794#23122

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: 136.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.096; 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 · 252