Molecule card · MolClass #31410
857119
857119: 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
- 857119Antifungal Pump Inhibitors · compound_name857119Mitochondrial Fusion · compound_name
- MolClass ID
- 31410
- InChIKey
- JPWZQPMQUSGLCA-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)C(C#N)=C(CC2(c1ccccc1))C3CC3
- Standard InChI
- InChI=1S/C17H15N3/c18-9-15-13(11-4-2-1-3-5-11)8-14(12-6-7-12)16(10-19)17(15)20/h1-5,12-13H,6-8,20H2
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CC=C(C2)C3CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.076
- 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 · 857119
Mitochondrial Fusion
Dataset #19 · 857119