Molecule card · MolClass #21746

3340

3340: 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: 21746
InChIKey: BIWNMAJWUHHCTH-UHFFFAOYSA-O
Canonical SMILES: C[N+]1(CCCC1)Cc2ccc(cc2)C(=O)Nc4ccc(cc4(C(=O)Nc3ccc(cn3)Cl))Cl
Standard InChI: InChI=1S/C25H24Cl2N4O2/c1-31(12-2-3-13-31)16-17-4-6-18(7-5-17)24(32)29-22-10-8-19(26)14-21(22)25(33)30-23-11-9-20(27)15-28-23/h4-11,14-15H,2-3,12-13,16H2,1H3,(H-,28,29,30,32,33)/p+1
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)C[NH+]4CCCC4

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: 71.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.179; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3340