Molecule card · MolClass #19663

1174

1174: 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: 19663
InChIKey: GSQQWYMLUZQUAB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC2OCCN(C2(=O))N(Cc3ccccc3)Cc4ccccc4
Standard InChI: InChI=1S/C28H31N5O3/c29-27(30)24-13-11-21(12-14-24)18-31-26(34)17-25-28(35)33(15-16-36-25)32(19-22-7-3-1-4-8-22)20-23-9-5-2-6-10-23/h1-14,25H,15-20H2,(H3,29,30)(H,31,34)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)N(Cc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.83; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1174