Molecule card · MolClass #21804

3402

3402: 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: 21804
InChIKey: VLTCICOUAFFOFU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)Cc1ccc(cc1)CS(=O)(=O)NC(CCc2cccc[n+]2([O-]))C(=O)NCC(=O)NCc3cc(ccc3(CN))Cl
Standard InChI: InChI=1S/C29H34ClN5O7S/c1-42-28(37)14-20-5-7-21(8-6-20)19-43(40,41)34-26(12-11-25-4-2-3-13-35(25)39)29(38)33-18-27(36)32-17-23-15-24(30)10-9-22(23)16-31/h2-10,13,15,26,34H,11-12,14,16-19,31H2,1H3,(H,32,36)(H,33,38)
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
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 632.13 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.14; 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 · 3402