Molecule card · MolClass #20008

1524

1524: 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: 20008
InChIKey: HGRCOLNLPYSFLT-ZWKOTPCHSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(C(CO)C1(=O))S(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C23H31N7O6S2/c24-23(25)27-8-4-7-17(20(33)21-26-9-12-37-21)28-19(32)13-29-10-11-30(18(14-31)22(29)34)38(35,36)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18,31H,4,7-8,10-11,13-15H2,(H,28,32)(H4,24,25,27)/t17-,18+/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
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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.807; 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 · 1524