Molecule card · MolClass #80415
FM 00217
FM 00217: 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
- FM 00217Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80415
- InChIKey
- PRNSUJCXOCSNAQ-JLHYYAGUSA-N
- Canonical SMILES
- NC(NN=C2CCCc1ccccc12)=S
- Standard InChI
- InChI=1S/C11H13N3S/c12-11(15)14-13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2,(H3,12,14,15)/b13-10+
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]CCC2
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.
- (-) -Levobunolol hydrochloride#1383
- (+) -Levobunolol hydrochloride#1826
- 24826453#33644
- 22411769#43520
- NC(=S)NN=C1CCCc2ccccc21#150799
- Cl.CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12#155029
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.761
- 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 · FM 00217