Molecule card · MolClass #21916

3517

3517: 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: 21916
InChIKey: UOQJQMMSQNJBLQ-YROCYRMSSA-N
Canonical SMILES: CCC(C)C(NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)NC(CCC(N)=O)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)32-21(11-12-22(28)34)25(35)31-14-17-7-9-19(10-8-17)24(29)30/h4-10,13,16,21,23,33H,3,11-12,14-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/m0/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
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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 243.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.165; 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 · 3517