Molecule card · MolClass #21549

3131

3131: 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: 21549
InChIKey: FIUKRBJFYYATCX-DLBZAZTESA-N
Canonical SMILES: O=C1CCCCN1c2ccc(cc2)C(=O)NC4CCCC4(NC(=O)c3ccc(Cl)s3)
Standard InChI: InChI=1S/C22H24ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h7-12,16-17H,1-6,13H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
Stored Murcko scaffold: s1cccc1[CH]NC2CCCC2N[CH]c3ccc(cc3)N4[CH]CCCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.964 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.623; 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 · 3131