Molecule card · MolClass #22466

4107

4107: 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: 22466
InChIKey: OKVYPUQMYBQLCM-TYCQWZJGSA-N
Canonical SMILES: CC(O)C(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCSC)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C24H33N5O5S2/c1-16(30)21(29-36(33,34)15-18-6-4-3-5-7-18)24(32)28-20(12-13-35-2)23(31)27-14-17-8-10-19(11-9-17)22(25)26/h3-11,16,20-21,29-30H,12-15H2,1-2H3,(H3,25,26)(H,27,31)(H,28,32)/t16-,20+,21-/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
2792#21220
3493#21892
3502#21901
3513#21912
3515#21914
3517#21916
3536#21935
3537#21936
3553#21952
4730#23061
4748#23079

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.682 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.878; 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 · 4107