Molecule card · MolClass #18987

474

474: 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: 18987
InChIKey: MSBXWRZHWIUBCV-IBGZPJMESA-N
Canonical SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)CNC(=O)C3CCCN3(C(=O)NS(=O)(=O)c2ccc(C)cc2)
Standard InChI: InChI=1S/C23H28N6O8S2/c1-15-5-9-17(10-6-15)39(35,36)28-23(32)29-13-3-4-19(29)21(31)25-14-20(30)26-16-7-11-18(12-8-16)38(33,34)27-22(24)37-2/h5-12,19H,3-4,13-14H2,1-2H3,(H2,24,27)(H,25,31)(H,26,30)(H,28,32)/t19-/m0/s1
Stored Murcko scaffold: S(N[CH]N1CCCC1[CH]NC[CH]Nc2ccccc2)c3ccccc3

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.

2288#20738
2333#20782

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.069; 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 · 474