Molecule card · MolClass #22418

4058

4058: 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: 22418
InChIKey: NVBPAVICVLEIOQ-XMMPIXPASA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2))Cl
Standard InChI: InChI=1S/C26H30ClN5O5S/c27-22-10-9-20(15-28)21(14-22)16-29-25(33)17-30-26(34)24(12-11-23-8-4-5-13-32(23)35)31-38(36,37)18-19-6-2-1-3-7-19/h1-10,13-14,24,31H,11-12,15-18,28H2,(H,29,33)(H,30,34)/t24-/m1/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.

1909#20380
1913#20384
1922#20393
1925#20396
3106#21524
3107#21525
3133#21551
3402#21804
4055#22415

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.067 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.392; 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 · 4058