Molecule card · MolClass #19109

599

599: 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: 19109
InChIKey: PSVQYWPWPKKKLA-CABCVRRESA-N
Canonical SMILES: CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N3C(=O)C(CC2CCNCC2)C3(C(=O)O)
Standard InChI: InChI=1S/C20H33N5O5/c1-20(2,3)22-18(29)23-8-10-24(11-9-23)19(30)25-15(17(27)28)14(16(25)26)12-13-4-6-21-7-5-13/h13-15,21H,4-12H2,1-3H3,(H,22,29)(H,27,28)/t14-,15+/m1/s1
Stored Murcko scaffold: [N]1CCN([CH]N2[CH]C(C2)CC3CCNCC3)CC1

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.

4482#22826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.439; 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 · 599