Molecule card · MolClass #20821

2373

2373: 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: 20821
InChIKey: YVAMEIZCNLFMMR-KJNQLLBQSA-N
Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)NC(CC2CCCCC2)C(O)c3nccs3
Standard InChI: InChI=1S/C32H49N7O4S/c1-21(2)18-25(29(42)38-24(19-22-10-5-3-6-11-22)28(41)31-35-16-17-44-31)39-30(43)26(20-23-12-7-4-8-13-23)37-27(40)14-9-15-36-32(33)34/h4,7-8,12-13,16-17,21-22,24-26,28,41H,3,5-6,9-11,14-15,18-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)(H4,33,34,36)/t24-,25-,26-,28+/m0/s1
Stored Murcko scaffold: n1ccsc1CC(N[CH]CN[CH]CCc2ccccc2)CC3CCCCC3

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.

591#19101
4309#22660

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 213.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 627.843 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.691; 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 · 2373