Molecule card · MolClass #17037

1947371

1947371: 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: 17037
InChIKey: OELUWCNENVJYDI-UHFFFAOYSA-N
Canonical SMILES: C=CCn1c(nnc1SCC(=O)OCC)c2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H16N4O4S/c1-3-9-18-14(11-5-7-12(8-6-11)19(21)22)16-17-15(18)24-10-13(20)23-4-2/h3,5-8H,1,4,9-10H2,2H3
Stored Murcko scaffold: n1nc([nH]c1)-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.

1542414#17701
1928824#18335
864009#27838
863798#28306
851026#43412
853380#52440
SPB 00429#80751
SPB 01044#80759
SPB 00416#81372
SPB 00430#81373
SPB 01039#81378
SPB 01040#81379

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.654; 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 · 1947371