Molecule card · MolClass #19603

1114

1114: 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: 19603
InChIKey: GCDMULBZEQLENH-UHFFFAOYSA-N
Canonical SMILES: C=CCN(Cc1ccoc1)C(=O)c2cc(cc(c2)Cl)OCCCONC(N)=N
Standard InChI: InChI=1S/C19H23ClN4O4/c1-2-5-24(12-14-4-8-26-13-14)18(25)15-9-16(20)11-17(10-15)27-6-3-7-28-23-19(21)22/h2,4,8-11,13H,1,3,5-7,12H2,(H4,21,22,23)
Stored Murcko scaffold: [N]([CH]c1ccccc1)Cc2cocc2

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.

1123#19612
1157#19646
2652#21082
2663#21093
2721#21149
3229#21643
4069#22428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.864 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.301; 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 · 1114