Molecule card · MolClass #29916
4244149
4244149: 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
- 4244149Antifungal Pump Inhibitors · compound_name4244149Mitochondrial Fusion · compound_name
- MolClass ID
- 29916
- InChIKey
- IPEATIREFBKQKS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC(c1ccccc1)n2cnnn2
- Standard InChI
- InChI=1S/C10H10N4O2/c15-10(16)6-9(14-7-11-12-13-14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)
- Stored Murcko scaffold
- n1ncn(n1)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.563
- 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 · 4244149
Mitochondrial Fusion
Dataset #19 · 4244149