Molecule card · MolClass #34048
4261781
4261781: 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
- 4261781Antifungal Pump Inhibitors · compound_name4261781Mitochondrial Fusion · compound_name
- MolClass ID
- 34048
- InChIKey
- CDIPVNSOOQOWCY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)nc1ncccn12
- Standard InChI
- InChI=1S/C10H11N3O2/c1-3-15-9(14)8-7(2)12-10-11-5-4-6-13(8)10/h4-6H,3H2,1-2H3
- Stored Murcko scaffold
- n1cccn2ccnc12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.566
- 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 · 4261781
Mitochondrial Fusion
Dataset #19 · 4261781