Molecule card · MolClass #21108

2678

2678: 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: 21108
InChIKey: YVHLXJWWXOTYST-UHFFFAOYSA-N
Canonical SMILES: COc3c(ccc(c1ccccc1)c3(CC(=O)NCc2ccc(cc2)C(=N)N))NC(C)C
Standard InChI: InChI=1S/C26H30N4O2/c1-17(2)30-23-14-13-21(19-7-5-4-6-8-19)22(25(23)32-3)15-24(31)29-16-18-9-11-20(12-10-18)26(27)28/h4-14,17,30H,15-16H2,1-3H3,(H3,27,28)(H,29,31)
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2C[CH]NCc3ccccc3

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.

3219#21633
4235#22587
4859#23184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.943; 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 · 2678