Molecule card · MolClass #26345
850767
850767: 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
- 850767Antifungal Pump Inhibitors · compound_name850767Mitochondrial Fusion · compound_name
- MolClass ID
- 26345
- InChIKey
- AVGOUDLQFRONPV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C2CN(CN=C2(C1))Cc3ccccc3)
- Standard InChI
- InChI=1S/C17H22N2O/c1-17(2)8-15-14(16(20)9-17)11-19(12-18-15)10-13-6-4-3-5-7-13/h3-7,20H,8-12H2,1-2H3
- Stored Murcko scaffold
- N1=C2C(=CCCC2)CN(C1)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.846
- 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 · 850767
Mitochondrial Fusion
Dataset #19 · 850767