Molecule card · MolClass #18200

1924939

1924939: 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: 18200
InChIKey: XTDNQWUJXUFFCO-UHFFFAOYSA-N
Canonical SMILES: CCc1cc2C(=O)C(COc2(cc1(OS(C)(=O)=O)))c4nc3ccccc3s4
Standard InChI: InChI=1S/C19H15NO5S2/c1-3-11-8-12-16(9-15(11)25-27(2,22)23)24-10-13(18(12)21)19-20-14-6-4-5-7-17(14)26-19/h4-10H,3H2,1-2H3
Stored Murcko scaffold: n1c(sc2ccccc12)C3=COc4ccccc4[CH]3

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.

1661386#12627
1922573#13646

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.464; 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 · 1924939