Molecule card · MolClass #16211

1973957

1973957: 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: 16211
InChIKey: YXZWWFZYQQDDNQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(N)OC=1CC(C)(C)CC(=O)C=1C2c3cc(c(C)s3)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H22N2O6S/c1-5-26-18(23)16-15(13-6-10(21(24)25)9(2)28-13)14-11(22)7-19(3,4)8-12(14)27-17(16)20/h6,15H,5,7-8,20H2,1-4H3
Stored Murcko scaffold: O1C=CC(c2sccc2)C=3[CH]CCCC13

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.

24809905#30643
22414017#32055
24804384#39718
COC(=O)C1C(c2sccc2)C2C(=O)CCCC=2OC=1N#151117
CCOC(=O)C1C(c2sc(C)c(Br)c2)C2C(=O)CCCC=2OC=1N#153582

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 150 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.326; 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 · 1973957