Molecule card · MolClass #19985

1498

1498: 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: 19985
InChIKey: ABWTYHKQMAEDCC-PMACEKPBSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(C(CCCNC(=N)N)C1(=O))S(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C26H38N10O5S2/c27-25(28)32-10-4-8-19(22(38)23-31-12-15-42-23)34-21(37)16-35-13-14-36(20(24(35)39)9-5-11-33-26(29)30)43(40,41)17-18-6-2-1-3-7-18/h1-3,6-7,12,15,19-20H,4-5,8-11,13-14,16-17H2,(H,34,37)(H4,27,28,32)(H4,29,30,33)/t19-,20-/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.

1504#19991
1524#20008
1533#20017
1537#20021
2034#20505
2119#20586
2132#20599
2789#21217
2835#21261
2842#21268
2862#21285
4031#22392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 277.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.777 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.204; 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 · 1498