Molecule card · MolClass #20037

1561

1561: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20037
InChIKey: UHGIRMQWZFFEEM-UHFFFAOYSA-N
Canonical SMILES: CC4=CN=C(NCCc1ccccc1)C(=O)N4(CC(=O)NCc2ccn3ccnc3(c2))
Standard InChI: InChI=1S/C23H24N6O2/c1-17-14-27-22(25-9-7-18-5-3-2-4-6-18)23(31)29(17)16-21(30)26-15-19-8-11-28-12-10-24-20(28)13-19/h2-6,8,10-14H,7,9,15-16H2,1H3,(H,25,27)(H,26,30)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ccn4ccnc4c3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.609; 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 · 1561