Molecule card · MolClass #20012

1528

1528: 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: 20012
InChIKey: KKVLYNLPKLMYLV-NRFANRHFSA-N
Canonical SMILES: NC(=NO)c1ccc(cc1)CC(=O)CN4CCCCC(NS(=O)(=O)c2ccc3OCCc3(c2))C4(=O)
Standard InChI: InChI=1S/C24H28N4O6S/c25-23(26-31)17-6-4-16(5-7-17)13-19(29)15-28-11-2-1-3-21(24(28)30)27-35(32,33)20-8-9-22-18(14-20)10-12-34-22/h4-9,14,21,27,31H,1-3,10-13,15H2,(H2,25,26)/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.

1539#20023
2882#21302

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 159.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.965; 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 · 1528