Molecule card · MolClass #22865

4523

4523: 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: 22865
InChIKey: QCUQUAMTEHYFKZ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCCCc2ccccc2)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C29H29ClN6O2/c30-26-25(22-11-5-2-6-12-22)36(19-24(37)34-18-21-13-15-23(16-14-21)27(31)32)29(38)28(35-26)33-17-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-16H,7,10,17-19H2,(H3,31,32)(H,33,35)(H,34,37)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCCCc3ccccc3)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.

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: 5.189; 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 · 4523