Molecule card · MolClass #28404
858060
858060: 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
- 858060Antifungal Pump Inhibitors · compound_name858060Mitochondrial Fusion · compound_name
- MolClass ID
- 28404
- InChIKey
- ZNQLTYAOIDPWDT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)nc3nc(c2ccco2)c(nn34)c5ccco5
- Standard InChI
- InChI=1S/C17H10N4O2/c1-2-6-12-11(5-1)18-17-19-15(13-7-3-9-22-13)16(20-21(12)17)14-8-4-10-23-14/h1-10H
- Stored Murcko scaffold
- n1c2nc(c(nn2c3ccccc13)-c4occc4)-c5occc5
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.875
- 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 · 858060
Mitochondrial Fusion
Dataset #19 · 858060