Molecule card · MolClass #8722

33389-36-5

33389-36-5: 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: 8722
InChIKey: QPLQHOGBXHYUEB-UHFFFAOYSA-N
Canonical SMILES: OCCNc2nc(nc1ccccc12)c3ccc([N+](=O)[O-])s3
Standard InChI: InChI=1S/C14H12N4O3S/c19-8-7-15-13-9-3-1-2-4-10(9)16-14(17-13)11-5-6-12(22-11)18(20)21/h1-6,19H,7-8H2,(H,15,16,17)
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
33372-39-3#8349
2070275#14848

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.727; 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 · 33389-36-5