Molecule card · MolClass #19612

1123

1123: 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: 19612
InChIKey: CJIJRVWYBKLSFM-UHFFFAOYSA-N
Canonical SMILES: CCSCCN(Cc1ccoc1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI: InChI=1S/C21H30N4O4S/c1-3-30-10-6-25(14-17-5-9-27-15-17)20(26)18-11-16(2)12-19(13-18)28-7-4-8-29-24-21(22)23/h5,9,11-13,15H,3-4,6-8,10,14H2,1-2H3,(H4,22,23,24)
Stored Murcko scaffold: [N]([CH]c1ccccc1)Cc2cocc2

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.

1114#19603
1157#19646
2652#21082
2663#21093
2721#21149
3229#21643
4069#22428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.601; 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 · 1123