Molecule card · MolClass #33943
16953987
16953987: 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
- 16953987Antifungal Pump Inhibitors · compound_name16953987Mitochondrial Fusion · compound_name
- MolClass ID
- 33943
- InChIKey
- BZAQGYIWMHOSTB-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C#N)=CC=1CCCC2=C(C=C(OC=12)c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C25H18N2O/c26-16-18(17-27)14-21-12-7-13-22-23(19-8-3-1-4-9-19)15-24(28-25(21)22)20-10-5-2-6-11-20/h1-6,8-11,14-15H,7,12-13H2
- Stored Murcko scaffold
- O1C(=CC(c2ccccc2)=C3C1=CCCC3)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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.822
- 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 · 16953987
Mitochondrial Fusion
Dataset #19 · 16953987