Molecule card · MolClass #21525

3107

3107: 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: 21525
InChIKey: ZXIZUNRFGBZCHV-HSZRJFAPSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CNC(=O)C(CCc2cccc[n+]2([O-]))NS(=O)(=O)Cc3ccccc3
Standard InChI: InChI=1S/C26H30N6O5S/c27-25(28)21-11-9-19(10-12-21)16-29-24(33)17-30-26(34)23(14-13-22-8-4-5-15-32(22)35)31-38(36,37)18-20-6-2-1-3-7-20/h1-12,15,23,31H,13-14,16-18H2,(H3,27,28)(H,29,33)(H,30,34)/t23-/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
3133#21551
3402#21804
4055#22415
4058#22418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.258; 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 · 3107