Molecule card · MolClass #20093

1619

1619: 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: 20093
InChIKey: QQDPCXQBUIPYIA-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc4ccc5cc(C(=O)NC(CC(=O)O)C(=O)O)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C32H34N6O6/c1-18(33)37-10-8-24(9-11-37)44-25-7-6-21-14-28(31(41)36-26(32(42)43)16-29(39)40)38(27(21)15-25)17-19-2-3-20-4-5-22(30(34)35)13-23(20)12-19/h2-7,12-15,24,26,33H,8-11,16-17H2,1H3,(H3,34,35)(H,36,41)(H,39,40)(H,42,43)
Stored Murcko scaffold: O(c1ccc2ccn(c2c1)Cc3ccc4ccccc4c3)C5CCNCC5

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.

1663#20137
2967#21386
4592#22932
5048#23364

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.651; 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 · 1619