Molecule card · MolClass #22260

3892

3892: 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: 22260
InChIKey: POBRKUJXLKRHCP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCc2ccccc2)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C27H25ClN6O2/c28-24-23(20-9-5-2-6-10-20)34(27(36)26(33-24)32-16-18-7-3-1-4-8-18)17-22(35)31-15-19-11-13-21(14-12-19)25(29)30/h1-14H,15-17H2,(H3,29,30)(H,31,35)(H,32,33)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCc3ccccc3)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.

1203#19692
1213#19702
1241#19730
2713#21141

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.98 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.673; 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 · 3892