Molecule card · MolClass #22888

4547

4547: 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: 22888
InChIKey: QECWDDCSLZBFTF-HXUWFJFHSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(C(=O)NCc2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C23H22N4O2/c24-21(25)18-12-7-13-19(14-18)22(28)27-20(17-10-5-2-6-11-17)23(29)26-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H3,24,25)(H,26,29)(H,27,28)/t20-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]NCc2ccccc2)c3ccccc3

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.

2769#21197
2838#21264
4258#22610

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.494; 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 · 4547