Molecule card · MolClass #11281

1913264

1913264: 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: 11281
InChIKey: GQDXQDWDWXXKQR-WYMLVPIESA-N
Canonical SMILES: CCN2c3ccccc3(C=CC2(=C1C(=O)N(CC(=O)O)C(=S)S1))
Standard InChI: InChI=1S/C16H14N2O3S2/c1-2-17-11-6-4-3-5-10(11)7-8-12(17)14-15(21)18(9-13(19)20)16(22)23-14/h3-8H,2,9H2,1H3,(H,19,20)/b14-12+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2C=Cc3ccccc3N2

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.

6398902#9820
1913260#11279
850800#41765
14736983#44295

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.163; 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 · 1913264