Molecule card · MolClass #34000
26667708
26667708: 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
- 26667708Antifungal Pump Inhibitors · compound_name844391Mitochondrial Fusion · compound_name
- MolClass ID
- 34000
- InChIKey
- PYSYFCFUONOGLQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc5cccc6cc(CN(Cc2nnnn2(Cc1ccco1))C3CCCC3)c4nnnn4c56
- Standard InChI
- InChI=1S/C23H25N9O/c1-16-6-4-7-17-12-18(23-25-27-29-32(23)22(16)17)13-30(19-8-2-3-9-19)15-21-24-26-28-31(21)14-20-10-5-11-33-20/h4-7,10-12,19H,2-3,8-9,13-15H2,1H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)CN(Cc4nnnn4Cc5occc5)C6CCCC6
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.458
- 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 · 26667708
Mitochondrial Fusion
Dataset #19 · 844391