Molecule card · MolClass #26916
24817105
24817105: 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
- 24817105Antifungal Pump Inhibitors · compound_name24817105Mitochondrial Fusion · compound_name
- MolClass ID
- 26916
- InChIKey
- ORVZFBOINIDDAY-GHRIWEEISA-N
- Canonical SMILES
- CN2C=CC(=NC=C(C#N)C#N)c1ccccc12
- Standard InChI
- InChI=1S/C14H10N4/c1-18-7-6-13(17-10-11(8-15)9-16)12-4-2-3-5-14(12)18/h2-7,10H,1H3/b17-13+
- Stored Murcko scaffold
- c1ccc2NC=C[CH]c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 63.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.448
- 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 · 24817105
Mitochondrial Fusion
Dataset #19 · 24817105