Molecule card · MolClass #22082

3695

3695: 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: 22082
InChIKey: AQAMWEYARMIAPS-DVEMFWCFSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C6CC2CCCCC2N6(C(=O)C(NC(=O)C(O)Cc3ccccc3)C(C4CCCCC4)C5CCCCC5)
Standard InChI: InChI=1S/C41H57N5O4/c42-38(43)31-22-20-28(21-23-31)26-44-39(48)34-25-32-18-10-11-19-33(32)46(34)41(50)37(45-40(49)35(47)24-27-12-4-1-5-13-27)36(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1,4-5,12-13,20-23,29-30,32-37,47H,2-3,6-11,14-19,24-26H2,(H3,42,43)(H,44,48)(H,45,49)/t32-,33-,34-,35+,37+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C(N[CH]CCc3ccccc3)C(C4CCCCC4)C5CCCCC5)C6CCCCC6C2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 683.924 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.472; 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 · 3695