Molecule card · MolClass #25563
14746070
14746070: 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
- 14746070Antifungal Pump Inhibitors · compound_name14746070Mitochondrial Fusion · compound_name
- MolClass ID
- 25563
- InChIKey
- QHLQGVUONBZFTR-UHFFFAOYSA-N
- Canonical SMILES
- NC34(CCc1c(no[n+]1([O-]))C4(O)(CC(c2ccccc2)=[N+]3([O-])))
- Standard InChI
- InChI=1S/C14H14N4O4/c15-14-7-6-10-12(16-22-18(10)21)13(14,19)8-11(17(14)20)9-4-2-1-3-5-9/h1-5,19H,6-8,15H2
- Stored Murcko scaffold
- n1o[nH+]c2c1C3CC(=[NH+]C3CC2)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.143
- 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 · 14746070
Mitochondrial Fusion
Dataset #19 · 14746070