Molecule card · MolClass #16363

1916574

1916574: 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: 16363
InChIKey: RFPDFESDVUGLCK-UHFFFAOYSA-O
Canonical SMILES: CN(C=CC(=CC=[N+](C)c1ccccc1)OCCCS(=O)(=O)O)c2ccccc2
Standard InChI: InChI=1S/C22H26N2O4S/c1-23(20-10-5-3-6-11-20)16-14-22(28-18-9-19-29(25,26)27)15-17-24(2)21-12-7-4-8-13-21/h3-8,10-17H,9,18-19H2,1-2H3/p+1
Stored Murcko scaffold: C(C=CNc1ccccc1)=CC=[NH+]c2ccccc2

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.

24807079#28626

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.557; 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 · 1916574