Molecule card · MolClass #29643
24799914
24799914: 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
- 24799914Antifungal Pump Inhibitors · compound_name24799914Mitochondrial Fusion · compound_name
- MolClass ID
- 29643
- InChIKey
- KYUVKPWTZHIBTB-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccon1)N(C)Cc3cn(C)nc3(c2cccc(c2)Cl)
- Standard InChI
- InChI=1S/C17H19ClN4O/c1-12(16-7-8-23-20-16)21(2)10-14-11-22(3)19-17(14)13-5-4-6-15(18)9-13/h4-9,11-12H,10H2,1-3H3
- Stored Murcko scaffold
- n1occc1CNCc2c[nH]nc2-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.696
- 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 · 24799914
Mitochondrial Fusion
Dataset #19 · 24799914