Molecule card · MolClass #28224
24820229
24820229: 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
- 24820229Antifungal Pump Inhibitors · compound_name24820229Mitochondrial Fusion · compound_name
- MolClass ID
- 28224
- InChIKey
- LDLGQISZEHFROU-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(c1ccccc1)c2ccc(O)nn2
- Standard InChI
- InChI=1S/C12H9N3O/c13-8-10(9-4-2-1-3-5-9)11-6-7-12(16)15-14-11/h1-7,10H,(H,15,16)
- Stored Murcko scaffold
- n1nc(ccc1)Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.556
- 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 · 24820229
Mitochondrial Fusion
Dataset #19 · 24820229