Molecule card · MolClass #29873
14747207
14747207: 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
- 14747207Antifungal Pump Inhibitors · compound_name14747207Mitochondrial Fusion · compound_name
- MolClass ID
- 29873
- InChIKey
- OGQZEUPMGAQCLG-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(Nc1ccccc1)n(CCO)n2
- Standard InChI
- InChI=1S/C12H15N3O/c1-10-9-12(15(14-10)7-8-16)13-11-5-3-2-4-6-11/h2-6,9,13,16H,7-8H2,1H3
- Stored Murcko scaffold
- n1ccc([nH]1)Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.773
- 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 · 14747207
Mitochondrial Fusion
Dataset #19 · 14747207