Molecule card · MolClass #28302
3717663
3717663: 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
- 3717663Antifungal Pump Inhibitors · compound_name3717663Mitochondrial Fusion · compound_name
- MolClass ID
- 28302
- InChIKey
- YXEFFTPLRANPIN-XLNRJJMWSA-N
- Canonical SMILES
- OC2(CC(C=C2(c1ccccc1))=Nn3cnnc3)(c4ccccc4)
- Standard InChI
- InChI=1S/C19H16N4O/c24-19(16-9-5-2-6-10-16)12-17(22-23-13-20-21-14-23)11-18(19)15-7-3-1-4-8-15/h1-11,13-14,24H,12H2/b22-17-
- Stored Murcko scaffold
- n1ncn(N=C2C=C(c3ccccc3)C(c4ccccc4)C2)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.86
- 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 · 3717663
Mitochondrial Fusion
Dataset #19 · 3717663