Molecule card · MolClass #19682

1193

1193: 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: 19682
InChIKey: GFGNHPOSNOKKFY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cccc(c1)C3=C(N=C(NC(C)C)C(=O)N3(CC(=O)NCc2ccc(cc2)C(=N)N))Cl
Standard InChI: InChI=1S/C25H27ClN6O4/c1-14(2)30-23-24(34)32(13-19(33)29-12-15-7-9-16(10-8-15)22(27)28)20(21(26)31-23)17-5-4-6-18(11-17)25(35)36-3/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,33)(H,30,31)
Stored Murcko scaffold: N1=C[CH]N(C(=C1)c2ccccc2)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.

1178#19667
1179#19668
1184#19673
1190#19679
1192#19681
1196#19685
1202#19691
1205#19694
1209#19698
1210#19699
1212#19701
1219#19708
1226#19715
1230#19719
1232#19721
1234#19723
1238#19727
1730#20204
1734#20208
1748#20222

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 149.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.974 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.782; 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 · 1193