Molecule card · MolClass #20061

1587

1587: 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: 20061
InChIKey: RRIQHRKOTOIUQS-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccc(cc2)[N+](=O)[O-])OCC3CCN(CC3)C(=N)N
Standard InChI: InChI=1S/C20H24N4O6S/c1-14-10-17(29-13-15-6-8-23(9-7-15)20(21)22)12-18(11-14)30-31(27,28)19-4-2-16(3-5-19)24(25)26/h2-5,10-12,15H,6-9,13H2,1H3,(H3,21,22)
Stored Murcko scaffold: O(Sc1ccccc1)c2cccc(OCC3CCNCC3)c2

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.

305#18819
1558#20034
1560#20036
1565#20040
1566#20041
1571#20046
1572#20047
1575#20050
1580#20055
1598#20072
2822#21250
2823#21251
2840#21266
2844#21270
2854#21278
2873#21295
2880#21301
3282#21694
4260#22612
4344#22694

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.422; 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 · 1587