Molecule card · MolClass #28624
22400716
22400716: 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
- 22400716Antifungal Pump Inhibitors · compound_name22400716Mitochondrial Fusion · compound_name
- MolClass ID
- 28624
- InChIKey
- KYTHUVIHKIGLHQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)c4c(O)nc3c(cnn3(c2ccccc2))c4(O)
- Standard InChI
- InChI=1S/C21H19N3O2/c1-12-9-13(2)17(14(3)10-12)18-19(25)16-11-22-24(20(16)23-21(18)26)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,23,25,26)
- Stored Murcko scaffold
- n1cc(cc2cnn(-c3ccccc3)c12)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.162
- 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 · 22400716
Mitochondrial Fusion
Dataset #19 · 22400716