Molecule card · MolClass #17030

1165432

1165432: 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: 17030
InChIKey: CDWDBQTWOQKRDS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c3noc(CN(Cc2ccco2)S(C)(=O)=O)n3
Standard InChI: InChI=1S/C16H17N3O4S/c1-12-5-7-13(8-6-12)16-17-15(23-18-16)11-19(24(2,20)21)10-14-4-3-9-22-14/h3-9H,10-11H2,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CNCc3occc3

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: 3; 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: 97.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.125; 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 · 1165432