Molecule card · MolClass #27889
14725487
14725487: 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
- 14725487Antifungal Pump Inhibitors · compound_name14725487Mitochondrial Fusion · compound_name
- MolClass ID
- 27889
- InChIKey
- BYOIFFCSFPZWTC-XFFZJAGNSA-N
- Canonical SMILES
- CC3(C)(Oc2nc1ccccc1n2C3(=CC#N))
- Standard InChI
- InChI=1S/C13H11N3O/c1-13(2)11(7-8-14)16-10-6-4-3-5-9(10)15-12(16)17-13/h3-7H,1-2H3/b11-7-
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]COc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.295
- 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 · 14725487
Mitochondrial Fusion
Dataset #19 · 14725487