Molecule card · MolClass #22976

4641

4641: 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: 22976
InChIKey: ZOQMMFQDQXUNEA-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3ccccc3n4cccn4
Standard InChI: InChI=1S/C23H20ClF2N7O2/c24-19-13-29-21(30-15-23(25,26)18-8-3-4-9-27-18)22(35)32(19)14-20(34)28-12-16-6-1-2-7-17(16)33-11-5-10-31-33/h1-11,13H,12,14-15H2,(H,28,34)(H,29,30)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ncccc2)C[CH]NCc3ccccc3-n4nccc4

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: 104.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.901 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.257; 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 · 4641