Molecule card · MolClass #19979

1491

1491: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19979
InChIKey: UPFAWOKQVCBIPR-DITALETJSA-N
Canonical SMILES: OC1CCN(CC1)CC(Cc2ccccc2)Nc3ccncc3S(=O)(=O)NC(Cc4ccccc4)C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C35H46FN5O4S/c36-17-11-27-13-21-41(22-14-27)35(43)33(24-29-9-5-2-6-10-29)39-46(44,45)34-25-37-18-12-32(34)38-30(23-28-7-3-1-4-8-28)26-40-19-15-31(42)16-20-40/h1-10,12,18,25,27,30-31,33,39,42H,11,13-17,19-24,26H2,(H,37,38)/t30-,33-/m0/s1
Stored Murcko scaffold: n1ccc(NC(Cc2ccccc2)CN3CCCCC3)c(SNC([CH]N4CCCCC4)Cc5ccccc5)c1

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.

2577#21010
2658#21088

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 651.837 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.724; 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 · 1491