Molecule card · MolClass #21217

2789

2789: 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: 21217
InChIKey: SYSYKLZQEKYYOI-RBUKOAKNSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(C(CCC(=O)O)C1(=O))S(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C25H33N7O7S2/c26-25(27)29-10-4-7-18(22(36)23-28-11-14-40-23)30-20(33)15-31-12-13-32(19(24(31)37)8-9-21(34)35)41(38,39)16-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16H2,(H,30,33)(H,34,35)(H4,26,27,29)/t18-,19+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(SCc3ccccc3)CC2

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.

1498#19985
1504#19991
1524#20008
1533#20017
1537#20021
2034#20505
2119#20586
2132#20599
2835#21261
2842#21268
2862#21285
4031#22392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 252.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 607.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.629; 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 · 2789