Molecule card · MolClass #21577

3159

3159: 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: 21577
InChIKey: YRXHPMDKEZLJQE-SVBPBHIXSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C3CCCN3(C(=O)CC(c1ccccc1)c2ccccc2))C(=O)c5nc4ccccc4s5
Standard InChI: InChI=1S/C33H36N6O3S/c34-33(35)36-19-9-16-26(30(41)32-38-25-15-7-8-18-28(25)43-32)37-31(42)27-17-10-20-39(27)29(40)21-24(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-8,11-15,18,24,26-27H,9-10,16-17,19-21H2,(H,37,42)(H4,34,35,36)/t26-,27-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CC(c4ccccc4)c5ccccc5)CCC3

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.

1657#20131
3149#21567
4558#22898

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 596.745 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.15; 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 · 3159