Molecule card · MolClass #22623

4271

4271: 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: 22623
InChIKey: OMOISEIVOKVZLB-DEOSSOPVSA-N
Canonical SMILES: NCc4ccc(cc4(CNC(=O)C3CCCN3(C(=O)C(O)(c1ccccc1)c2ccccc2)))Cl
Standard InChI: InChI=1S/C27H28ClN3O3/c28-23-14-13-19(17-29)20(16-23)18-30-25(32)24-12-7-15-31(24)26(33)27(34,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,16,24,34H,7,12,15,17-18,29H2,(H,30,32)/t24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C(c3ccccc3)c4ccccc4)CCC2

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: 477.983 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.592; 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 · 4271