Molecule card · MolClass #21124

2695

2695: 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: 21124
InChIKey: YIZGNJAYWSDNGF-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C(=O)C(NCCc1ccccc1)=NC(=C3(c2ccccc2))Cl)NCCc4ccncc4
Standard InChI: InChI=1S/C27H26ClN5O2/c28-25-24(22-9-5-2-6-10-22)33(19-23(34)30-17-13-21-11-15-29-16-12-21)27(35)26(32-25)31-18-14-20-7-3-1-4-8-20/h1-12,15-16H,13-14,17-19H2,(H,30,34)(H,31,32)
Stored Murcko scaffold: n1ccc(cc1)CCN[CH]CN2[CH]C(=NC=C2c3ccccc3)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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.982 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.127; 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 · 2695