Molecule card · MolClass #30147
14726723
14726723: 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
- 14726723Antifungal Pump Inhibitors · compound_name14726723Mitochondrial Fusion · compound_name
- MolClass ID
- 30147
- InChIKey
- SVAYTUAYBODSFR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4cc2c(ncnc2n3cccc3)o4
- Standard InChI
- InChI=1S/C17H13N3O2/c1-21-13-6-4-5-12(9-13)15-10-14-16(20-7-2-3-8-20)18-11-19-17(14)22-15/h2-11H,1H3
- Stored Murcko scaffold
- n1cnc(c2cc(oc12)-c3ccccc3)-n4cccc4
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.
- 851005#43288
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- 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 · 14726723
Mitochondrial Fusion
Dataset #19 · 14726723