Molecule card · MolClass #19623

1134

1134: 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: 19623
InChIKey: FTZLMZGSZMKQFI-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)n4nnnc4(C(=O)Nc2ccc(cn2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C19H15ClN8O3S/c20-14-7-6-12(9-15(14)21)28-18(25-26-27-28)19(29)24-17-8-5-11(10-23-17)13-3-1-2-4-16(13)32(22,30)31/h1-10H,21H2,(H2,22,30,31)(H,23,24,29)
Stored Murcko scaffold: n1nc([CH]Nc2ncc(cc2)-c3ccccc3)n(n1)-c4ccccc4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.44; 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 · 1134