Molecule card · MolClass #20072

1598

1598: 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: 20072
InChIKey: HQPIGEITKWJCIO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2Cl)OCC3CCN(CC3)C(C)=N
Standard InChI: InChI=1S/C21H25ClN2O4S/c1-15-11-18(27-14-17-7-9-24(10-8-17)16(2)23)13-19(12-15)28-29(25,26)21-6-4-3-5-20(21)22/h3-6,11-13,17,23H,7-10,14H2,1-2H3
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
1587#20061
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.954 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.713; 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 · 1598