Molecule card · MolClass #11305

1913296

1913296: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11305
InChIKey: CGWJZCRHRMJMPZ-UHFFFAOYSA-N
Canonical SMILES: c1ccc7c(c1)nc(Sc2nc(nc(n2)Sc4nc3ccccc3s4)Sc6nc5ccccc5s6)s7
Standard InChI: InChI=1S/C24H12N6S6/c1-4-10-16-13(7-1)25-22(31-16)34-19-28-20(35-23-26-14-8-2-5-11-17(14)32-23)30-21(29-19)36-24-27-15-9-3-6-12-18(15)33-24/h1-12H
Stored Murcko scaffold: n1c(nc(nc1Sc2nc3ccccc3s2)Sc4nc5ccccc5s4)Sc6nc7ccccc7s6

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 237.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.79 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.971; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913296