Molecule card · MolClass #21288

2866

2866: 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: 21288
InChIKey: SXXJMVHEIAMOJX-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(CN1CCCC1))Cc5c3ccc(O)cc3sc5(c4ccc(cc4)OCCN)
Standard InChI: InChI=1S/C29H32N2O3S/c1-33-27-17-20(4-5-22(27)19-31-13-2-3-14-31)16-26-25-11-8-23(32)18-28(25)35-29(26)21-6-9-24(10-7-21)34-15-12-30/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.

1544#20026
2821#21249
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.977; 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 · 2866