Molecule card · MolClass #20026

1544

1544: 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: 20026
InChIKey: LHTKTQNAKFPACM-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(CN1CCCC1))Cc5c3ccc(O)cc3sc5(c4ccc(CCN)cc4)
Standard InChI: InChI=1S/C29H32N2O2S/c1-33-27-17-21(6-9-23(27)19-31-14-2-3-15-31)16-26-25-11-10-24(32)18-28(25)34-29(26)22-7-4-20(5-8-22)12-13-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
Stored Murcko scaffold: s1c2ccccc2c(c1-c3ccccc3)Cc4ccc(cc4)CN5CCCC5

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.

2821#21249
2866#21288
2889#21309
5014#23331

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.118; 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 · 1544