Molecule card · MolClass #22830

4486

4486: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22830
InChIKey: JBLYSROWMYWYDY-GAIPOIILSA-N
Canonical SMILES: COc4ccc3c(CCC(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NC2CCCN(C(=N)N)C2(O)))c4
Standard InChI: InChI=1S/C26H34N6O6S/c1-38-19-10-12-22-18(14-19)9-11-21(30-39(36,37)16-17-6-3-2-4-7-17)25(35)32(22)15-23(33)29-20-8-5-13-31(24(20)34)26(27)28/h2-4,6-7,10,12,14,20-21,24,30,34H,5,8-9,11,13,15-16H2,1H3,(H3,27,28)(H,29,33)/t20-,21-,24?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(c2ccccc2CC1)C[CH]NC3CNCCC3)Cc4ccccc4

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.

752#19261
2440#20888
2445#20892
4963#23283

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.722; 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 · 4486