Molecule card · MolClass #14751
1988141
1988141: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14737845Antifungal Pump Inhibitors · compound_name14737845Mitochondrial Fusion · compound_name
- MolClass ID
- 14751
- InChIKey
- HXOBRBRGPWXYJQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C)n(CCc2nc3c1ccccc1N(CC#N)C(=O)n3(n2))n4
- Standard InChI
- InChI=1S/C18H17N7O/c1-12-11-13(2)24(21-12)9-7-16-20-17-14-5-3-4-6-15(14)23(10-8-19)18(26)25(17)22-16/h3-6,11H,7,9-10H2,1-2H3
- Stored Murcko scaffold
- n1cccn1CCc2nc3-c4ccccc4N[CH]n3n2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.222
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1988141
Antifungal Pump Inhibitors
Dataset #18 · 14737845
Mitochondrial Fusion
Dataset #19 · 14737845