Molecule card · MolClass #22287

3920

3920: 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: 22287
InChIKey: XYVFQNRKUZAICD-IRXDYDNUSA-N
Canonical SMILES: CC(C)(C1CC1)C(O)C(=O)N3CCC3(C(=O)NCc2cc(ccc2(CN))Cl)
Standard InChI: InChI=1S/C20H28ClN3O3/c1-20(2,14-4-5-14)17(25)19(27)24-8-7-16(24)18(26)23-11-13-9-15(21)6-3-12(13)10-22/h3,6,9,14,16-17,25H,4-5,7-8,10-11,22H2,1-2H3,(H,23,26)/t16-,17-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCC3CC3)CC2

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: 6; 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: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.908 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.005; 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 · 3920