Molecule card · MolClass #22092

3706

3706: 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: 22092
InChIKey: PJHHHEVXZRKZJY-UHFFFAOYSA-N
Canonical SMILES: OCc5ncc4CN(C1CCN(CC1)C(=O)CCS(=O)(=O)c2ccc3cc(ccc3(c2))Cl)C(=O)n45
Standard InChI: InChI=1S/C24H25ClN4O5S/c25-18-3-1-17-12-21(4-2-16(17)11-18)35(33,34)10-7-23(31)27-8-5-19(6-9-27)28-14-20-13-26-22(15-30)29(20)24(28)32/h1-4,11-13,19,30H,5-10,14-15H2
Stored Murcko scaffold: n1cc2n(c1)[CH]N(C2)C3CCN([CH]CCSc4ccc5ccccc5c4)CC3

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.

3469#21868
3707#22093

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.999 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.183; 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 · 3706