Molecule card · MolClass #23270

4950

4950: 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: 23270
InChIKey: VFOBRZBTHIRLJE-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)COc3ccc(cc3(CNC(=O)CN2C(C)=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O)))Cl
Standard InChI: InChI=1S/C26H29ClN4O6S/c1-3-28-25(33)16-37-23-12-10-21(27)13-20(23)14-29-24(32)15-31-18(2)9-11-22(26(31)34)30-38(35,36)17-19-7-5-4-6-8-19/h4-13,30H,3,14-17H2,1-2H3,(H,28,33)(H,29,32)
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NCc2ccccc2)Cc3ccccc3

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.

89#18608
86#18748
1021#19510
1022#19511
1028#19517
1034#19523
1052#19541
2318#20767
3238#21652
4160#22515
4224#22576
4509#22851

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.052 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.718; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4950