Molecule card · MolClass #20433

1962

1962: 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: 20433
InChIKey: HRYFJQYDZWRTSR-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C5=C(N=C(NC2CCC2)C(=O)N5(CC(=O)NCc3ccc4c(N)nccc4(c3)))Cl
Standard InChI: InChI=1S/C26H26ClN7O2/c27-23-22(17-3-1-4-18(28)12-17)34(26(36)25(33-23)32-19-5-2-6-19)14-21(35)31-13-15-7-8-20-16(11-15)9-10-30-24(20)29/h1,3-4,7-12,19H,2,5-6,13-14,28H2,(H2,29,30)(H,31,35)(H,32,33)
Stored Murcko scaffold: n1ccc2cc(ccc2c1)CN[CH]CN3[CH]C(=NC=C3c4ccccc4)NC5CCC5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.984 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.362; 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 · 1962