Molecule card · MolClass #29763
22400366
22400366: 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
- 22400366Antifungal Pump Inhibitors · compound_name22400366Mitochondrial Fusion · compound_name
- MolClass ID
- 29763
- InChIKey
- URYQSPREIHGCQO-UHFFFAOYSA-N
- Canonical SMILES
- COc1nc(C)c2cc(C)oc2(n1)
- Standard InChI
- InChI=1S/C9H10N2O2/c1-5-4-7-6(2)10-9(12-3)11-8(7)13-5/h4H,1-3H3
- Stored Murcko scaffold
- n1cnc2occc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.694
- 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 · 22400366
Mitochondrial Fusion
Dataset #19 · 22400366