Molecule card · MolClass #20692

2239

2239: 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: 20692
InChIKey: JJCLNCWGLOYFRL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)SCC(C(=O)O)N3C(=O)N4CC=CC(C(=O)NCc2ccc(N)nc2(C))N4(C3(=O))
Standard InChI: InChI=1S/C24H26N6O6S/c1-14-15(5-10-20(25)27-14)12-26-21(31)18-4-3-11-28-23(34)29(24(35)30(18)28)19(22(32)33)13-37-17-8-6-16(36-2)7-9-17/h3-10,18-19H,11-13H2,1-2H3,(H2,25,27)(H,26,31)(H,32,33)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)CCSc4ccccc4

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.

213#18729
223#18739
226#18746
238#18754
228#18834
222#18902
2183#20645
2199#21576
3813#22186
207#22745
4944#23265
2226#23411
217#23420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.958; 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 · 2239