Molecule card · MolClass #21859

3460

3460: 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: 21859
InChIKey: UPUVKGPXGOREFF-UHFFFAOYSA-N
Canonical SMILES: NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4cccnc4
Standard InChI: InChI=1S/C28H34N6O3S/c29-12-9-20-10-14-34(15-11-20)28(35)26(17-21-4-1-6-23(16-21)27(30)31)33-38(36,37)25-8-2-5-22(18-25)24-7-3-13-32-19-24/h1-8,13,16,18-20,26,33H,9-12,14-15,17,29H2,(H3,30,31)
Stored Murcko scaffold: n1cccc(c1)-c2cccc(SNC([CH]N3CCCCC3)Cc4ccccc4)c2

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.

4739#23070

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.774; 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 · 3460