Molecule card · MolClass #57249
KM 08102
KM 08102: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- KM 08102Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 57249
- InChIKey
- OIVAUUDNJKWDEK-XMHGGMMESA-N
- Canonical SMILES
- CC(C)(O)C#Cc1ccc(cc1)C=NNc2ccccc2
- Standard InChI
- InChI=1S/C18H18N2O/c1-18(2,21)13-12-15-8-10-16(11-9-15)14-19-20-17-6-4-3-5-7-17/h3-11,14,20-21H,1-2H3/b19-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)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.
View all molecules with this scaffold →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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.826
- 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 08102