Molecule card · MolClass #23028

4695

4695: 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: 23028
InChIKey: OYRFSDDCPNYGHJ-GJZGRUSLSA-N
Canonical SMILES: CC(C)(C)C(O)C(=O)N2CCC2(C(=O)NCc1cc(ccc1(CN))Cl)
Standard InChI: InChI=1S/C18H26ClN3O3/c1-18(2,3)15(23)17(25)22-7-6-14(22)16(24)21-10-12-8-13(19)5-4-11(12)9-20/h4-5,8,14-15,23H,6-7,9-10,20H2,1-3H3,(H,21,24)/t14-,15-/m0/s1
Stored Murcko scaffold: [N]1CCC1[CH]NCc2ccccc2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.871 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.268; 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 · 4695