Molecule card · MolClass #18349

1276407

1276407: 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: 18349
InChIKey: BGSFPIBVYHIWMX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)c3ccc(c2csc(C)n2)s3
Standard InChI: InChI=1S/C16H20N2O4S3/c1-3-22-16(19)12-6-8-18(9-7-12)25(20,21)15-5-4-14(24-15)13-10-23-11(2)17-13/h4-5,10,12H,3,6-9H2,1-2H3
Stored Murcko scaffold: n1cscc1-c2sc(SN3CCCCC3)cc2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.444; 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 · 1276407