Molecule card · MolClass #20158

1684

1684: 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: 20158
InChIKey: NUZPYXWXEQRGQT-CVWIZFJUSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c2nc(cs2)C(=O)NCCc3ccccc3)
Standard InChI: InChI=1S/C33H42N8O4S/c1-36-25(20-23-12-6-3-7-13-23)32(45)41-19-9-15-27(41)30(44)39-24(14-8-17-38-33(34)35)28(42)31-40-26(21-46-31)29(43)37-18-16-22-10-4-2-5-11-22/h2-7,10-13,21,24-25,27,36H,8-9,14-20H2,1H3,(H,37,43)(H,39,44)(H4,34,35,38)/t24?,25-,27+/m1/s1
Stored Murcko scaffold: n1c(scc1[CH]NCCc2ccccc2)[CH]CN[CH]C3N([CH]CCc4ccccc4)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.

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: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 213.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 646.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.818; 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 · 1684