Molecule card · MolClass #20686

2231

2231: 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: 20686
InChIKey: CBZHMZQAEBODOA-YSYXNDDBSA-N
Canonical SMILES: CC5CNc1c(cccc1S(=O)(=O)NC(Cc2nc3ccccc3(o2))C(=O)N4CCC(CCO)CC4)C5
Standard InChI: InChI=1S/C27H34N4O5S/c1-18-15-20-5-4-8-24(26(20)28-17-18)37(34,35)30-22(16-25-29-21-6-2-3-7-23(21)36-25)27(33)31-12-9-19(10-13-31)11-14-32/h2-8,18-19,22,28,30,32H,9-17H2,1H3/t18?,22-/m0/s1
Stored Murcko scaffold: n1c(oc2ccccc12)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5

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: 8; 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: 133.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.743; 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 · 2231