Molecule card · MolClass #22026

3634

3634: 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: 22026
InChIKey: Not recorded
Canonical SMILES: NC(=N)N5CCCC(CNC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc4ccccc4(c3))C5
Standard InChI: null
Stored Murcko scaffold: S(NC([CH]NCC1CNCCC1)Cc2c[nH]c3ccccc32)c4ccc5ccccc5c4

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.

3622#22015
4421#22768
5067#23383

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.416; 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 · 3634