Molecule card · MolClass #20021

1537

1537: 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: 20021
InChIKey: OUDNSCJTJRJDGT-ROUUACIJSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(C(CC(=O)O)C1(=O))S(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C24H31N7O7S2/c25-24(26)28-8-4-7-17(21(35)22-27-9-12-39-22)29-19(32)14-30-10-11-31(18(23(30)36)13-20(33)34)40(37,38)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17-18H,4,7-8,10-11,13-15H2,(H,29,32)(H,33,34)(H4,25,26,28)/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
1524#20008
1533#20017
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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 252.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.679 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.987; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1537