Molecule card · MolClass #20218

1744

1744: 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: 20218
InChIKey: GAOAEFJXSDPDRH-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN(Cc1ccc2ccc(cc2(c1))C(=N)N)C(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C28H29N3O/c1-19(2)13-14-31(28(32)25-12-10-21-5-3-4-6-23(21)16-25)18-20-7-8-22-9-11-24(27(29)30)17-26(22)15-20/h3-12,15-17,19H,13-14,18H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: [N]([CH]c1ccc2ccccc2c1)Cc3ccc4ccccc4c3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.279; 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 · 1744