Molecule card · MolClass #20100

1626

1626: 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: 20100
InChIKey: SBSZVKMEHYGLPD-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)COc4ccc5c1ccccc1n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C28H26N4O2/c1-31(2)27(33)17-34-22-11-12-24-23-5-3-4-6-25(23)32(26(24)15-22)16-18-7-8-19-9-10-20(28(29)30)14-21(19)13-18/h3-15H,16-17H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)Cn3c4ccccc4c5ccccc53

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.65; 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 · 1626