Molecule card · MolClass #23159

4831

4831: 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: 23159
InChIKey: SLNVOVYKLZGGET-VWLOTQADSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)C4CCCCC4
Standard InChI: InChI=1S/C28H31N5O4S/c29-26(30)20-9-6-10-21(17-20)27(34)33-25(19-7-2-1-3-8-19)28(35)32-22-15-13-18(14-16-22)23-11-4-5-12-24(23)38(31,36)37/h4-6,9-17,19,25H,1-3,7-8H2,(H3,29,30)(H,32,35)(H,33,34)(H2,31,36,37)/t25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]Nc2ccc(cc2)-c3ccccc3)C4CCCCC4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.722; 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 · 4831