Molecule card · MolClass #22406

4046

4046: 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: 22406
InChIKey: WXYPSKYUXBLDDI-UHFFFAOYSA-N
Canonical SMILES: CN5CCN(CCCN(Cc1ccc2ccc(cc2(c1))C(=N)N)C(=O)c4cccc3ccccc34)CC5
Standard InChI: InChI=1S/C31H35N5O/c1-34-16-18-35(19-17-34)14-5-15-36(31(37)29-9-4-7-25-6-2-3-8-28(25)29)22-23-10-11-24-12-13-26(30(32)33)21-27(24)20-23/h2-4,6-13,20-21H,5,14-19,22H2,1H3,(H3,32,33)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)CN([CH]c3cccc4ccccc43)CCCN5CCNCC5

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: 6; 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: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.275; 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 · 4046