Molecule card · MolClass #17599

1971558

1971558: 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: 17599
InChIKey: SXRKRWONZCOWKI-QLJNEMMGSA-N
Canonical SMILES: C=CCN3C(=O)C(=Cc1ccccc1)SC3(=Nc2cccc(c2)[N+](=O)[O-])
Standard InChI: InChI=1S/C19H15N3O3S/c1-2-11-21-18(23)17(12-14-7-4-3-5-8-14)26-19(21)20-15-9-6-10-16(13-15)22(24)25/h2-10,12-13H,1,11H2/b17-12-,20-19+
Stored Murcko scaffold: [N]1[CH]C(SC1=Nc2ccccc2)=Cc3ccccc3

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.

3118387#17479

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.917; 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 · 1971558