Molecule card · MolClass #80768

SPB 03788

SPB 03788: 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 03788Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80768
InChIKey: FVOOXEZIGUERJS-DEDYPNTBSA-N
Canonical SMILES: CC(C)(C)c1cc(no1)C(=O)C(C#N)=NNc2ccc(cc2)Cl
Standard InChI: InChI=1S/C16H15ClN4O2/c1-16(2,3)14-8-12(21-23-14)15(22)13(9-18)20-19-11-6-4-10(17)5-7-11/h4-8,19H,1-3H3/b20-13+
Stored Murcko scaffold: n1occc1[CH]C=NNc2ccccc2

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(C)(C)c1cc(C(=O)C(C#N)=NNc2ccc(Cl)cc2)no1#150891

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.769 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.27; 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 03788