Molecule card · MolClass #81033

KM 00382

KM 00382: 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: KM 00382Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81033
InChIKey: CYHGOYMEJWLZAA-LFIBNONCSA-N
Canonical SMILES: N#CC(=NNc1ccc(cc1)Br)C(=O)C2CC2
Standard InChI: InChI=1S/C12H10BrN3O/c13-9-3-5-10(6-4-9)15-16-11(7-14)12(17)8-1-2-8/h3-6,8,15H,1-2H2/b16-11+
Stored Murcko scaffold: N(=C[CH]C1CC1)Nc2ccccc2

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.

26728054#33445
KM 00369#80500
KM 02190#80509
N#CC(=NNc1ccc(Cl)cc1)C(=O)C1CC1#150815
N#CC(=NNc1ccc(C(F)(F)F)cc1)C(=O)C1CC1#150819
N#CC(=NNc1ccc(Br)cc1)C(=O)C1CC1#151804

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.131 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.352; 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 · KM 00382