Molecule card · MolClass #16155

1944980

1944980: 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: 16155
InChIKey: IPSZZYXHAOQNRB-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nnnn2(c1ccccc1))Nc3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H12N6O3S/c22-14(16-11-5-4-8-13(9-11)21(23)24)10-25-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,22)
Stored Murcko scaffold: n1nc(SC[CH]Nc2ccccc2)n(n1)-c3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.357; 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 · 1944980