Molecule card · MolClass #29324
4248953
4248953: 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
- 4248953Antifungal Pump Inhibitors · compound_name4248953Mitochondrial Fusion · compound_name
- MolClass ID
- 29324
- InChIKey
- YEZVPFIMIOWAJG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)n3nncc3(c2ccco2)
- Standard InChI
- InChI=1S/C12H10N4O/c13-9-3-5-10(6-4-9)16-11(8-14-15-16)12-2-1-7-17-12/h1-8H,13H2
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c(c1)-c3occc3
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
- 69.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.051
- 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 · 4248953
Mitochondrial Fusion
Dataset #19 · 4248953