Molecule card · MolClass #26569
17412222
17412222: 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
- 17412222Antifungal Pump Inhibitors · compound_name17412222Mitochondrial Fusion · compound_name
- MolClass ID
- 26569
- InChIKey
- XOCJEUGALYDETB-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1c(N)nc2OC(CO)Cc2(c1(N))
- Standard InChI
- InChI=1S/C9H10N4O2/c10-2-6-7(11)5-1-4(3-14)15-9(5)13-8(6)12/h4,14H,1,3H2,(H4,11,12,13)
- Stored Murcko scaffold
- n1cccc2c1OCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.596
- 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 · 17412222
Mitochondrial Fusion
Dataset #19 · 17412222