Molecule card · MolClass #29896
14719223
14719223: 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
- 14719223Antifungal Pump Inhibitors · compound_name14719223Mitochondrial Fusion · compound_name
- MolClass ID
- 29896
- InChIKey
- NGQLBHRYXFKEEA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)Cc1ccccc1)n2cnnc2
- Standard InChI
- InChI=1S/C11H12N4O/c1-14(15-8-12-13-9-15)11(16)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
- Stored Murcko scaffold
- n1ncn([N][CH]Cc2ccccc2)c1
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
- 4
- 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
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.711
- 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 · 14719223
Mitochondrial Fusion
Dataset #19 · 14719223