Molecule card · MolClass #22296

3929

3929: 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: 22296
InChIKey: SVOKPCHDCYMYDC-UHFFFAOYSA-N
Canonical SMILES: CC5CCCCN5(CCCN(Cc1ccc2ccc(cc2(c1))C(=N)N)C(=O)c4cccc3ccccc34)
Standard InChI: InChI=1S/C32H36N4O/c1-23-8-4-5-17-35(23)18-7-19-36(32(37)30-12-6-10-26-9-2-3-11-29(26)30)22-24-13-14-25-15-16-27(31(33)34)21-28(25)20-24/h2-3,6,9-16,20-21,23H,4-5,7-8,17-19,22H2,1H3,(H3,33,34)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)CN([CH]c3cccc4ccccc43)CCCN5CCCCC5

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.956; 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 · 3929