Molecule card · MolClass #19726

1237

1237: 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: 19726
InChIKey: GJRJWGLYEJANJN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc(CCNC(=O)CN3C(=O)C(NCCc1ccccc1)=NC=C3(c2ccccc2))cc4
Standard InChI: InChI=1S/C29H30N6O2/c30-27(31)24-13-11-22(12-14-24)15-17-32-26(36)20-35-25(23-9-5-2-6-10-23)19-34-28(29(35)37)33-18-16-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H3,30,31)(H,32,36)(H,33,34)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCCc3ccccc3)C[CH]NCCc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.043; 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 · 1237