Molecule card · MolClass #25996
22412321
22412321: 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
- 22412321Antifungal Pump Inhibitors · compound_name22412321Mitochondrial Fusion · compound_name
- MolClass ID
- 25996
- InChIKey
- PCBOSNNSAJGHGY-UHFFFAOYSA-N
- Canonical SMILES
- CCN=C1C=CC=CC(=C1(O))c2ccc3ccccc3(n2)
- Standard InChI
- InChI=1S/C18H16N2O/c1-2-19-17-10-6-4-8-14(18(17)21)16-12-11-13-7-3-5-9-15(13)20-16/h3-12H,2H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3=C[CH]C=CC=C3
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.
- 22400855#36555
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
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.241
- 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 · 22412321
Mitochondrial Fusion
Dataset #19 · 22412321