Molecule card · MolClass #25526
14740459
14740459: 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
- 14740459Antifungal Pump Inhibitors · compound_name14740459Mitochondrial Fusion · compound_name
- MolClass ID
- 25526
- InChIKey
- XQLHYHNIRQARDR-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN2CC(O)CN=C2(C=1)
- Standard InChI
- InChI=1S/C9H12N2O/c1-7-2-3-11-6-8(12)5-10-9(11)4-7/h2-4,8,12H,5-6H2,1H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2CCC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 164.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.55
- 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 · 14740459
Mitochondrial Fusion
Dataset #19 · 14740459