Molecule card · MolClass #19156

646

646: 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: 19156
InChIKey: GVMXAPWPASJXDG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)CCCCCC(=O)N3CCN(CC3)C(=O)NCc4ccc(cc4)NC(=N)N
Standard InChI: InChI=1S/C33H48N12O4/c34-30(35)40-26-10-6-24(7-11-26)22-38-32(48)44-18-14-42(15-19-44)28(46)4-2-1-3-5-29(47)43-16-20-45(21-17-43)33(49)39-23-25-8-12-27(13-9-25)41-31(36)37/h6-13H,1-5,14-23H2,(H,38,48)(H,39,49)(H4,34,35,40)(H4,36,37,41)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]N2CCN([CH]CCCCC[CH]N3CCN([CH]NCc4ccccc4)CC3)CC2

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 676.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.725; 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 · 646