Molecule card · MolClass #19605

1116

1116: 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: 19605
InChIKey: YIIABBLHXGXLLT-UHFFFAOYSA-N
Canonical SMILES: C=CCN(C1CCCC1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI: InChI=1S/C20H30N4O3/c1-3-9-24(17-7-4-5-8-17)19(25)16-12-15(2)13-18(14-16)26-10-6-11-27-23-20(21)22/h3,12-14,17H,1,4-11H2,2H3,(H4,21,22,23)
Stored Murcko scaffold: [N]([CH]c1ccccc1)C2CCCC2

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.

1127#19616
4516#22858

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 103.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.729; 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 · 1116