Molecule card · MolClass #19697

1208

1208: 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: 19697
InChIKey: PRABLKQOJPKXPH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NC2CCCCC2)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C26H29ClN6O2/c27-23-22(18-7-3-1-4-8-18)33(26(35)25(32-23)31-20-9-5-2-6-10-20)16-21(34)30-15-17-11-13-19(14-12-17)24(28)29/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-16H2,(H3,28,29)(H,30,34)(H,31,32)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCCCC3)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.

2752#21180

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.001 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.791; 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 · 1208