Molecule card · MolClass #81415

SPB 07218

SPB 07218: 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

Imported compound names: SPB 07218Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81415
InChIKey: XWMQNMFTPRLCNP-CIAFOILYSA-N
Canonical SMILES: Cc3cccc(c3(NN=C(C)c1ccc(cc1)Oc2ncc([N+](=O)[O-])s2))Cl
Standard InChI: InChI=1S/C18H15ClN4O3S/c1-11-4-3-5-15(19)17(11)22-21-12(2)13-6-8-14(9-7-13)26-18-20-10-16(27-18)23(24)25/h3-10,22H,1-2H3/b21-12+
Stored Murcko scaffold: N(=Cc1ccc(Oc2nccs2)cc1)Nc3ccccc3

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.

CC(=NNc1c(C)cccc1Cl)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1#151897

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.856 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.31; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 07218