Molecule card · MolClass #20353

1879

1879: 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: 20353
InChIKey: JDZDOEGGWHUFAN-DEOSSOPVSA-N
Canonical SMILES: Cc1c(C)c(c(C)c2CC(C)(C)Oc12)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCN(CC4)C(=O)CCN=C(N)N
Standard InChI: InChI=1S/C31H44N8O5S/c1-18-19(2)27(20(3)23-17-31(4,5)44-26(18)23)45(42,43)37-24(16-21-7-6-8-22(15-21)28(32)33)29(41)39-13-11-38(12-14-39)25(40)9-10-36-30(34)35/h6-8,15,24,37H,9-14,16-17H2,1-5H3,(H3,32,33)(H4,34,35,36)/t24-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccc3OCCc3c2)Cc4ccccc4)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 218.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 640.799 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.29; 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 · 1879