Molecule card · MolClass #14928

1923111

1923111: 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: 14928
InChIKey: IUBIZQFYKJKBLV-UHFFFAOYSA-N
Canonical SMILES: On4c1CCCCc1c3c4(cc(c2nonc23)S(=O)(=O)O)
Standard InChI: InChI=1S/C12H11N3O5S/c16-15-7-4-2-1-3-6(7)10-8(15)5-9(21(17,18)19)11-12(10)14-20-13-11/h5,16H,1-4H2,(H,17,18,19)
Stored Murcko scaffold: n1onc2c1ccc3[nH]c4c(c23)CCCC4

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.

14724515#25719
14738973#38849

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.568; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1923111