Molecule card · MolClass #21220

2792

2792: 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: 21220
InChIKey: ADJQHSQKTGJTKA-OAQYLSRUSA-N
Canonical SMILES: CC(C)COC(=O)OCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C25H33N5O7S/c1-17(2)14-36-25(33)37-15-21(30-38(34,35)16-19-6-4-3-5-7-19)24(32)29-13-22(31)28-12-18-8-10-20(11-9-18)23(26)27/h3-11,17,21,30H,12-16H2,1-2H3,(H3,26,27)(H,28,31)(H,29,32)/t21-/m1/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NCc1ccccc1)Cc2ccccc2

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.

1464#19952
1465#19953
1471#19959
1472#19960
3493#21892
3502#21901
3513#21912
3515#21914
3517#21916
3536#21935
3537#21936
3553#21952
4107#22466
4730#23061
4748#23079

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.91; 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 · 2792