Molecule card · MolClass #23003

4669

4669: 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: 23003
InChIKey: PLUQVRVSRRXWFJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCN2CCOCC2)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C26H30ClN7O3/c27-23-22(19-4-2-1-3-5-19)34(17-21(35)31-16-18-6-8-20(9-7-18)24(28)29)26(36)25(32-23)30-10-11-33-12-14-37-15-13-33/h1-9H,10-17H2,(H3,28,29)(H,30,32)(H,31,35)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCCN3CCOCC3)C[CH]NCc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.015 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.416; 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 · 4669