Molecule card · MolClass #19696

1207

1207: 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: 19696
InChIKey: GHRLUTXGFDQPAX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCc2ccccc2)=NC(=C4(Cc3ccccc3))Cl
Standard InChI: InChI=1S/C29H29ClN6O2/c30-26-24(17-21-9-5-2-6-10-21)36(19-25(37)34-18-22-11-13-23(14-12-22)27(31)32)29(38)28(35-26)33-16-15-20-7-3-1-4-8-20/h1-14H,15-19H2,(H3,31,32)(H,33,35)(H,34,37)
Stored Murcko scaffold: N=1C=C(N([CH]C1NCCc2ccccc2)C[CH]NCc3ccccc3)Cc4ccccc4

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: 529.034 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.643; 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 · 1207