Molecule card · MolClass #19092

582

582: 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: 19092
InChIKey: QNUJARAPQIXFAE-UHFFFAOYSA-N
Canonical SMILES: COc1cc(C)ccc1C(=O)N(C)c2ccc(cc2)NC(=N)N
Standard InChI: InChI=1S/C17H20N4O2/c1-11-4-9-14(15(10-11)23-3)16(22)21(2)13-7-5-12(6-8-13)20-17(18)19/h4-10H,1-3H3,(H4,18,19,20)
Stored Murcko scaffold: [N]([CH]c1ccccc1)c2ccccc2

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.

14731263#42708
14730552#42753

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.848; 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 · 582