Molecule card · MolClass #11345

1913330

1913330: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 11345
InChIKey: BBNSCFVDGDDQRS-GDAWTGGTSA-N
Canonical SMILES: OS(=O)(=O)CCCN3c1ccccc1SC3(=CC=Nc2ccccc2)
Standard InChI: InChI=1S/C18H18N2O3S2/c21-25(22,23)14-6-13-20-16-9-4-5-10-17(16)24-18(20)11-12-19-15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2,(H,21,22,23)/b18-11+,19-12+
Stored Murcko scaffold: N(=CC=C1Sc2ccccc2N1)c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.619; 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 · 1913330
Xenopus Actin Polymerization
Dataset #12 · 1913330