Molecule card · MolClass #20225

1751

1751: 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: 20225
InChIKey: CJAWEOGUOUPXIB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2ccc(cc2(c1))CN(CCc3ccccn3)C(=O)c5cccc4ccccc45
Standard InChI: InChI=1S/C30H26N4O/c31-29(32)24-14-13-22-12-11-21(18-25(22)19-24)20-34(17-15-26-8-3-4-16-33-26)30(35)28-10-5-7-23-6-1-2-9-27(23)28/h1-14,16,18-19H,15,17,20H2,(H3,31,32)
Stored Murcko scaffold: n1ccccc1CCN([CH]c2cccc3ccccc32)Cc4ccc5ccccc5c4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.126; 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 · 1751