Molecule card · MolClass #22616

4264

4264: 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: 22616
InChIKey: URJLCNVNSLJDKB-UHFFFAOYSA-O
Canonical SMILES: O=C(Nc2ccc(cc2(C(=O)Nc1ccc(cn1)Cl))Cl)c3ccc(cc3)C[n+]4ccccc4
Standard InChI: InChI=1S/C25H18Cl2N4O2/c26-19-8-10-22(21(14-19)25(33)30-23-11-9-20(27)15-28-23)29-24(32)18-6-4-17(5-7-18)16-31-12-2-1-3-13-31/h1-15H,16H2,(H-,28,29,30,32,33)/p+1
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)C[n+]4ccccc4

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: 74.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.031; 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 · 4264