Molecule card · MolClass #19542

1053

1053: 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: 19542
InChIKey: SDNGWSCTWDAUBE-QHCPKHFHSA-N
Canonical SMILES: COc1cccc(c1)c2ccc(cc2)S(=O)(=O)NC4CCN(Cc3cccc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C25H26N4O4S/c1-33-21-7-3-5-19(15-21)18-8-10-22(11-9-18)34(31,32)28-23-12-13-29(25(23)30)16-17-4-2-6-20(14-17)24(26)27/h2-11,14-15,23,28H,12-13,16H2,1H3,(H3,26,27)/t23-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(Cc2ccccc2)CC1)c3ccc(cc3)-c4ccccc4

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.

1071#19560
2657#21087
4657#22991

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.04; 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 · 1053