Molecule card · MolClass #11279

1913260

1913260: 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: 11279
InChIKey: QIPRHNDVFDBVKK-FYWRMAATSA-N
Canonical SMILES: CCN2c3ccc(cc3(C=CC2(=C1C(=O)N(CC(=O)O)C(=S)S1)))OC
Standard InChI: InChI=1S/C17H16N2O4S2/c1-3-18-12-7-5-11(23-2)8-10(12)4-6-13(18)15-16(22)19(9-14(20)21)17(24)25-15/h4-8H,3,9H2,1-2H3,(H,20,21)/b15-13+
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
1913264#11281
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.248; 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 · 1913260