Molecule card · MolClass #22271

3904

3904: 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: 22271
InChIKey: YFSVEQAACJQEOL-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C21H32N4O3/c1-14-8-10-25(11-9-14)19(26)17(24-20(27)28-21(2,3)4)13-15-6-5-7-16(12-15)18(22)23/h5-7,12,14,17H,8-11,13H2,1-4H3,(H3,22,23)(H,24,27)
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCCC2

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.

1313#19802
2912#21331

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.448; 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 · 3904