Molecule card · MolClass #22742

4394

4394: 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: 22742
InChIKey: LPDUJIYPFMOVDG-MOPGFXCFSA-N
Canonical SMILES: O=C(CCCc1ccccc1)N4CCCC4(C(=O)N3CCCC3(C(=O)c2nccs2))
Standard InChI: InChI=1S/C23H27N3O3S/c27-20(12-4-9-17-7-2-1-3-8-17)25-14-6-11-19(25)23(29)26-15-5-10-18(26)21(28)22-24-13-16-30-22/h1-3,7-8,13,16,18-19H,4-6,9-12,14-15H2/t18-,19+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]C2N([CH]C3N([CH]CCCc4ccccc4)CCC3)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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.217; 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 · 4394