Molecule card · MolClass #20730

2279

2279: 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: 20730
InChIKey: NLDZDRVLDYNPMO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CNC(=O)CNC(=O)OCc2ccc(cc2)COC(=O)NCC(=O)NCC3CCN(CC3)C(=N)N
Standard InChI: InChI=1S/C28H44N10O6/c29-25(30)37-9-5-19(6-10-37)13-33-23(39)15-35-27(41)43-17-21-1-2-22(4-3-21)18-44-28(42)36-16-24(40)34-14-20-7-11-38(12-8-20)26(31)32/h1-4,19-20H,5-18H2,(H3,29,30)(H3,31,32)(H,33,39)(H,34,40)(H,35,41)(H,36,42)
Stored Murcko scaffold: O([CH]NC[CH]NCC1CCNCC1)Cc2ccc(cc2)CO[CH]NC[CH]NCC3CCNCC3

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: 241.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.56; 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 · 2279