Molecule card · MolClass #30868
856412
856412: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 856412Antifungal Pump Inhibitors · compound_name856412Mitochondrial Fusion · compound_name
- MolClass ID
- 30868
- InChIKey
- WCFVRRQCMWMRTM-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc1ccccc1n3(C2=CCCC2)
- Standard InChI
- InChI=1S/C12H12N2O/c15-12-13-10-7-3-4-8-11(10)14(12)9-5-1-2-6-9/h3-5,7-8H,1-2,6H2,(H,13,15)
- Stored Murcko scaffold
- n1cn(c2ccccc12)C3=CCCC3
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.
No other molecules currently have this stored 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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.517
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 856412
Mitochondrial Fusion
Dataset #19 · 856412