Molecule card · MolClass #19976

1488

1488: 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: 19976
InChIKey: AOHRKVGPLSTJOB-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N
Standard InChI: InChI=1S/C20H29N5O6/c1-20(2,3)31-19(30)25-14(8-9-16(27)28)18(29)24-11-15(26)23-10-12-4-6-13(7-5-12)17(21)22/h4-7,14H,8-11H2,1-3H3,(H3,21,22)(H,23,26)(H,24,29)(H,25,30)(H,27,28)
Stored Murcko scaffold: c1ccccc1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.846; 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 · 1488