Molecule card · MolClass #18703

187

187: 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: 18703
InChIKey: MIKVZEXDFZNDDM-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2cccc[n+]2([O-]))NCc3ccccc3(OC(F)F)
Standard InChI: InChI=1S/C21H18ClF4N5O4/c22-16-10-28-18(29-12-21(25,26)15-7-3-4-8-31(15)34)19(33)30(16)11-17(32)27-9-13-5-1-2-6-14(13)35-20(23)24/h1-8,10,20H,9,11-12H2,(H,27,32)(H,28,29)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2cccc[nH+]2)C[CH]NCc3ccccc3

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.

173#18689
191#18709
198#18714
203#18719
204#18738
193#18743
194#18970
2164#20628
2180#20642
2192#20653
2196#20657
2197#20658
2200#20661
3185#21602
3198#21615
3225#21639
3807#22180
3808#22181
3960#22326
3963#22329

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.846 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.31; 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 · 187