Molecule card · MolClass #81096
KM 09080
KM 09080: 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 09080Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81096
- InChIKey
- IXMQSJMHAYPXSV-GXDHUFHOSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)C=NNc2ccccc2
- Standard InChI
- InChI=1S/C13H11N3O2/c17-16(18)13-8-6-11(7-9-13)10-14-15-12-4-2-1-3-5-12/h1-10,15H/b14-10+
- 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
- 2
- 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
- 67.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.233
- 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 09080