Molecule card · MolClass #8420

33389-33-2

33389-33-2: 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: 8420
InChIKey: UBXSITBCVLNRNX-UHFFFAOYSA-N
Canonical SMILES: O=C1NC(Nc2ccccc12)c3ccc([N+](=O)[O-])s3
Standard InChI: InChI=1S/C12H9N3O3S/c16-12-7-3-1-2-4-8(7)13-11(14-12)9-5-6-10(19-9)15(17)18/h1-6,11,13H,(H,14,16)
Stored Murcko scaffold: s1cccc1C2N[CH]c3ccccc3N2

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.

856755#36540
3716751#36987
[O-][N+](=O)c1sc(cc1)C1NC(=O)c2ccccc2N1C#154184
CN1C(NC(=O)c2ccccc12)c1scc(Br)c1#154247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.762; 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 · 33389-33-2