Molecule card · MolClass #19159

649

649: 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: 19159
InChIKey: AQHKNARBXVSNNB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OCC(=O)Nc2ccc(cc2)C(=O)N3CC=CC3
Standard InChI: InChI=1S/C20H20N4O3/c21-19(22)15-4-3-5-17(12-15)27-13-18(25)23-16-8-6-14(7-9-16)20(26)24-10-1-2-11-24/h1-9,12H,10-11,13H2,(H3,21,22)(H,23,25)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CC=CC3

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: 364.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.222; 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 · 649