Molecule card · MolClass #20380

1909

1909: 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: 20380
InChIKey: MJNGSVGAWLRENR-PMCHYTPCSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)C(CCC(=O)O)NC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2))Cl
Standard InChI: InChI=1S/C29H34ClN5O7S/c30-23-10-9-21(17-31)22(16-23)18-32-28(38)25(13-14-27(36)37)33-29(39)26(12-11-24-8-4-5-15-35(24)40)34-43(41,42)19-20-6-2-1-3-7-20/h1-10,15-16,25-26,34H,11-14,17-19,31H2,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
Stored Murcko scaffold: S(NC([CH]NC[CH]NCc1ccccc1)CCc2cccc[nH+]2)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.

1913#20384
1922#20393
1925#20396
3106#21524
3107#21525
3133#21551
3402#21804
4055#22415
4058#22418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 632.13 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.393; 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 · 1909