Molecule card · MolClass #16736

1947258

1947258: 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: 16736
InChIKey: BPYSVVWTKRDOGG-BQYQJAHWSA-N
Canonical SMILES: CCOC(=O)c2c(C)c(C)sc2(NC(NC(=O)C=Cc1cccs1)=S)
Standard InChI: InChI=1S/C17H18N2O3S3/c1-4-22-16(21)14-10(2)11(3)25-15(14)19-17(23)18-13(20)8-7-12-6-5-9-24-12/h5-9H,4H2,1-3H3,(H2,18,19,20,23)/b8-7+
Stored Murcko scaffold: s1cccc1C=C[CH]N[CH]Nc2sccc2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 156 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.603; 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.

Auto-fluorescence Prediction
Dataset #13 · 1947258