Molecule card · MolClass #8349

33372-39-3

33372-39-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 8349
InChIKey: QPDGFLZXRKDMRL-UHFFFAOYSA-N
Canonical SMILES: OCCN(CCO)c2nc(nc1ccccc12)c3ccc([N+](=O)[O-])s3
Standard InChI: InChI=1S/C16H16N4O4S/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2
Stored Murcko scaffold: n1cc2ccccc2nc1-c3sccc3

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.

58139-47-2#7367
33389-36-5#8722
2070275#14848

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.581; 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.

Ames Categorization
Dataset #6 · 33372-39-3