Molecule card · MolClass #19340

833

833: 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: 19340
InChIKey: ZBNIKNHVZKPOQT-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C=CN=C(C1)NCC(F)(F)c2ccccn2)NCc3cc(ccc3n4cncn4)Cl
Standard InChI: InChI=1S/C22H21ClF2N8O/c23-17-4-5-18(33-15-26-14-31-33)16(9-17)10-29-21(34)12-32-8-7-28-20(11-32)30-13-22(24,25)19-3-1-2-6-27-19/h1-9,14-15H,10-13H2,(H,28,30)(H,29,34)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2CN[CH]CN3C=CN=C(NCCc4ncccc4)C3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.906 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.884; 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 · 833