Molecule card · MolClass #29000
3711519
3711519: 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
- 3711519Antifungal Pump Inhibitors · compound_name3711519Mitochondrial Fusion · compound_name
- MolClass ID
- 29000
- InChIKey
- GWKBAVPKPICPGO-UHFFFAOYSA-N
- Canonical SMILES
- NC2=C(C(=O)C3CCc1ccccc1N23)c4ccccc4
- Standard InChI
- InChI=1S/C18H16N2O/c19-18-16(13-7-2-1-3-8-13)17(21)15-11-10-12-6-4-5-9-14(12)20(15)18/h1-9,15H,10-11,19H2
- Stored Murcko scaffold
- c1ccc(cc1)C2=CN3c4ccccc4CCC3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.74
- 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 · 3711519
Mitochondrial Fusion
Dataset #19 · 3711519