Molecule card · MolClass #20454

1983

1983: 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: 20454
InChIKey: BKEYFBGVRXWTIV-ZWYIGRMZSA-N
Canonical SMILES: CC(C)CC(NC(=O)C(O)Cc1ccccc1)C(=O)N2C3CC(O)CCC3(CC2(C(=O)NCCCCNC(=N)N))
Standard InChI: InChI=1S/C29H46N6O5/c1-18(2)14-22(34-27(39)25(37)15-19-8-4-3-5-9-19)28(40)35-23-17-21(36)11-10-20(23)16-24(35)26(38)32-12-6-7-13-33-29(30)31/h3-5,8-9,18,20-25,36-37H,6-7,10-17H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)/t20-,21+,22+,23-,24-,25+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]N2CCC3CCCCC23

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.

3112#21530
4925#23247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.126; 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 · 1983