Molecule card · MolClass #21912

3513

3513: 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: 21912
InChIKey: AXPWDMKWJUPXPM-NQERJWCQSA-N
Canonical SMILES: CC(O)C(NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)NC(CCSC)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C25H33N5O7S2/c1-15(31)21(30-39(36,37)14-17-4-3-5-19(12-17)25(34)35)24(33)29-20(10-11-38-2)23(32)28-13-16-6-8-18(9-7-16)22(26)27/h3-9,12,15,20-21,30-31H,10-11,13-14H2,1-2H3,(H3,26,27)(H,28,32)(H,29,33)(H,34,35)/t15-,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
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: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 245.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.493; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3513