Molecule card · MolClass #21249

2821

2821: 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: 21249
InChIKey: OFQKPOKHNFJIMX-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(CN1CCCC1))Cc5c3ccc(O)cc3sc5(c4ccc(cc4)NC(=O)CN)
Standard InChI: InChI=1S/C29H31N3O3S/c1-35-26-15-19(4-5-21(26)18-32-12-2-3-13-32)14-25-24-11-10-23(33)16-27(24)36-29(25)20-6-8-22(9-7-20)31-28(34)17-30/h4-11,15-16,33H,2-3,12-14,17-18,30H2,1H3,(H,31,34)
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.

1544#20026
2866#21288
2889#21309
5014#23331

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 116.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.988; 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 · 2821