Molecule card · MolClass #22592

4240

4240: 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: 22592
InChIKey: XREJSNOSARMXDA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(=NC(=C3(c2ccccc2))Cl)SCc4ccccc4
Standard InChI: InChI=1S/C27H24ClN5O2S/c28-24-23(20-9-5-2-6-10-20)33(27(35)26(32-24)36-17-19-7-3-1-4-8-19)16-22(34)31-15-18-11-13-21(14-12-18)25(29)30/h1-14H,15-17H2,(H3,29,30)(H,31,34)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1SCc3ccccc3)C[CH]NCc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.032 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.705; 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 · 4240