Molecule card · MolClass #31536
14725120
14725120: 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
- 14725120Antifungal Pump Inhibitors · compound_name14725120Mitochondrial Fusion · compound_name
- MolClass ID
- 31536
- InChIKey
- QQRCQUWTDHLMKH-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)c2cnn(Cc1ccccc1)c2(N)
- Standard InChI
- InChI=1S/C11H13N5O/c12-10-9(11(17)15-13)6-14-16(10)7-8-4-2-1-3-5-8/h1-6H,7,12-13H2,(H,15,17)
- Stored Murcko scaffold
- n1cccn1Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.736
- 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 · 14725120
Mitochondrial Fusion
Dataset #19 · 14725120