Molecule card · MolClass #20883

2435

2435: 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: 20883
InChIKey: FBXKQKLNWKCKSK-QHCPKHFHSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC5CCN(Cc3ccc4ccnc(N)c4(c3))C5(=O)
Standard InChI: InChI=1S/C25H24N4O4S/c1-33-20-6-4-17-5-7-21(14-19(17)13-20)34(31,32)28-23-9-11-29(25(23)30)15-16-2-3-18-8-10-27-24(26)22(18)12-16/h2-8,10,12-14,23,28H,9,11,15H2,1H3,(H2,26,27)/t23-/m0/s1
Stored Murcko scaffold: n1ccc2ccc(cc2c1)CN3[CH]C(NSc4ccc5ccccc5c4)CC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 123 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.681; 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 · 2435