Molecule card · MolClass #27062
14745699
14745699: 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
- 14745699Antifungal Pump Inhibitors · compound_name14745699Mitochondrial Fusion · compound_name
- MolClass ID
- 27062
- InChIKey
- PSEATALZDITBAR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn2c3ccccc3(c(O)nc2(c1(C=O)))
- Standard InChI
- InChI=1S/C12H9N3O2/c1-7-9(6-16)11-13-12(17)8-4-2-3-5-10(8)15(11)14-7/h2-6H,1H3,(H,13,17)
- Stored Murcko scaffold
- n1cc2ccccc2n3nccc13
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.011
- 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 · 14745699
Mitochondrial Fusion
Dataset #19 · 14745699