Molecule card · MolClass #20023

1539

1539: 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: 20023
InChIKey: OBRCAKGVHQFHGX-NRFANRHFSA-N
Canonical SMILES: NC(=N)c4ccc(CC(=O)CN3CCCCC(NS(=O)(=O)c1ccc2OCCc2(c1))C3(=O))c(F)c4
Standard InChI: InChI=1S/C24H27FN4O5S/c25-20-13-17(23(26)27)5-4-15(20)11-18(30)14-29-9-2-1-3-21(24(29)31)28-35(32,33)19-6-7-22-16(12-19)8-10-34-22/h4-7,12-13,21,28H,1-3,8-11,14H2,(H3,26,27)/t21-/m0/s1
Stored Murcko scaffold: O1c2ccc(SNC3[CH]N(C[CH]Cc4ccccc4)CCCC3)cc2CC1

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.

1528#20012
2882#21302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.289; 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 · 1539