Molecule card · MolClass #26494
17387929
17387929: 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
- 17387929Antifungal Pump Inhibitors · compound_name17387929Mitochondrial Fusion · compound_name
- MolClass ID
- 26494
- InChIKey
- FRCHNHOPBPYRRB-VXLYETTFSA-N
- Canonical SMILES
- O=C3c4cnn(c1ccccc1)c4(N=NN3(N=Cc2cccnc2))
- Standard InChI
- InChI=1S/C16H11N7O/c24-16-14-11-18-22(13-6-2-1-3-7-13)15(14)20-21-23(16)19-10-12-5-4-8-17-9-12/h1-11H/b19-10+
- Stored Murcko scaffold
- N1=NN(N=Cc2cnccc2)[CH]c3cnn(c13)-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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.066
- 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 · 17387929
Mitochondrial Fusion
Dataset #19 · 17387929