Molecule card · MolClass #21062

2631

2631: 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: 21062
InChIKey: QZIXPYQULZYTPK-QFIPXVFZSA-N
Canonical SMILES: O=C2CN1C(=O)C(=NC=C1Cl)NC(CNCCCCCOc3ccccc3(CN2))Cc4ccccc4
Standard InChI: InChI=1S/C27H32ClN5O3/c28-24-18-31-26-27(35)33(24)19-25(34)30-16-21-11-5-6-12-23(21)36-14-8-2-7-13-29-17-22(32-26)15-20-9-3-1-4-10-20/h1,3-6,9-12,18,22,29H,2,7-8,13-17,19H2,(H,30,34)(H,31,32)/t22-/m0/s1
Stored Murcko scaffold: N=1C=CN2[CH]C1NC(CNCCCCCOc3ccccc3CN[CH]C2)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.

761#19270
3251#21665

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.029 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.384; 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 · 2631