Molecule card · MolClass #21403

2984

2984: 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: 21403
InChIKey: CLXKYXAYHMUEJC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2ccc(cc2(c1))CN(CCc3ccc(F)cc3)C(=O)c5cccc4ccccc45
Standard InChI: InChI=1S/C31H26FN3O/c32-27-14-9-21(10-15-27)16-17-35(31(36)29-7-3-5-24-4-1-2-6-28(24)29)20-22-8-11-23-12-13-25(30(33)34)19-26(23)18-22/h1-15,18-19H,16-17,20H2,(H3,33,34)
Stored Murcko scaffold: c1ccc(cc1)CCN([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.

3056#21475

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 70.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.45; 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 · 2984