Molecule card · MolClass #21467

3048

3048: 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: 21467
InChIKey: MDPNAJSOXUUCRL-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN(Cc1ccc2ccc(cc2(c1))C(=N)N)C(=O)c4cccc3ccccc34
Standard InChI: InChI=1S/C28H29N3O/c1-19(2)14-15-31(28(32)26-9-5-7-22-6-3-4-8-25(22)26)18-20-10-11-21-12-13-23(27(29)30)17-24(21)16-20/h3-13,16-17,19H,14-15,18H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: [N]([CH]c1cccc2ccccc12)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.

4760#23090

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 · 3048