Molecule card · MolClass #18924

411

411: 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: 18924
InChIKey: NOQGDMXLBYPABF-FQEVSTJZSA-N
Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(C(=N)N)s2)C(=O)N(C)C3CCCC3
Standard InChI: InChI=1S/C23H32N4O3S2/c1-3-6-16-9-12-19(13-10-16)32(29,30)26-20(15-18-11-14-21(31-18)22(24)25)23(28)27(2)17-7-4-5-8-17/h9-14,17,20,26H,3-8,15H2,1-2H3,(H3,24,25)/t20-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccccc1)Cc2sccc2)C3CCCC3

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.

No other molecules currently have this stored scaffold.

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.182; 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 · 411