Molecule card · MolClass #31393
862045
862045: 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
- 862045Antifungal Pump Inhibitors · compound_name862045Mitochondrial Fusion · compound_name
- MolClass ID
- 31393
- InChIKey
- QGYKUCMSHKXQNQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(N=C2c3ccccc3(CN12))c4ccccc4
- Standard InChI
- InChI=1S/C17H12N2O/c20-16-10-15(12-6-2-1-3-7-12)18-17-14-9-5-4-8-13(14)11-19(16)17/h1-10H,11H2
- Stored Murcko scaffold
- N=1C(=C[CH]N2C1c3ccccc3C2)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.077
- 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 · 862045
Mitochondrial Fusion
Dataset #19 · 862045