Molecule card · MolClass #20816

2368

2368: 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: 20816
InChIKey: MKTTVYKHHNUHLQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)CCCCC(=O)N3CCN(CC3)C(=O)NCc4ccc(cc4)NC(=N)N
Standard InChI: InChI=1S/C32H46N12O4/c33-29(34)39-25-9-5-23(6-10-25)21-37-31(47)43-17-13-41(14-18-43)27(45)3-1-2-4-28(46)42-15-19-44(20-16-42)32(48)38-22-24-7-11-26(12-8-24)40-30(35)36/h5-12H,1-4,13-22H2,(H,37,47)(H,38,48)(H4,33,34,39)(H4,35,36,40)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]N2CCN([CH]CCCC[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: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 662.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.156; 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 · 2368