Molecule card · MolClass #19132

622

622: 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: 19132
InChIKey: CHZYPZGOCKQSGD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OCC(=O)Nc2ccc(cc2)C(=O)N3CCCCCC3
Standard InChI: InChI=1S/C22H26N4O3/c23-21(24)17-6-5-7-19(14-17)29-15-20(27)25-18-10-8-16(9-11-18)22(28)26-12-3-1-2-4-13-26/h5-11,14H,1-4,12-13,15H2,(H3,23,24)(H,25,27)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CCCCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.054; 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 · 622