Molecule card · MolClass #23331

5014

5014: 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: 23331
InChIKey: GFJWUHJYTGWVPI-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(CN1CCCC1))Cc5c3ccc(O)cc3sc5(c4ccc(cc4)NC(=O)CN(C)C)
Standard InChI: InChI=1S/C31H35N3O3S/c1-33(2)20-30(36)32-24-10-8-22(9-11-24)31-27(26-13-12-25(35)18-29(26)38-31)16-21-6-7-23(28(17-21)37-3)19-34-14-4-5-15-34/h6-13,17-18,35H,4-5,14-16,19-20H2,1-3H3,(H,32,36)
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
2821#21249
2866#21288
2889#21309

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.617; 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 · 5014